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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Dihydro(4,5)pyrene (C16H12)
Molecular Formula
C16H12
Mass
204.093900 u.
InChIKey
WPCIUCNVWJNRCD-UHFFFAOYSA-N
InChI
1S/C16H12/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-7,9H,8,10H2
Related Molecules
Electronic States :




 
States found : 8

Task: OPTIMIZE C16H12/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-617.136618

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032336 b
0.018308 c
0.011824

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.540700

Task: FREQUENCIES C16H12/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-617.136618

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032336 b
0.018308 c
0.011824

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.540600

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-617.111243

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032134 b
0.018213 c
0.011756

Task: FREQUENCIES C16H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-617.111243

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032134 b
0.018213 c
0.011756

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H12/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-617.022678

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.032185 b
0.018216 c
0.011765

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.628100

Task: FREQUENCIES C16H12/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-617.022608

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.032185 b
0.018216 c
0.011765

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.626500

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H12/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-616.199438

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.032251 b
0.018265 c
0.011794

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.508500

Task: FREQUENCIES C16H12/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-616.199438

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.032251 b
0.018265 c
0.011794

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.508500

Vibration Analisys

Harmonic: link
Anharmonic: None