GENERAL INFO

Title: /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197786
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C7H6O
Calculation type: Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.476942
C1 C2 1.334311
C1 H7 1.082594
C2 C3 1.461308
C2 H8 1.084483
C3 C4 1.461308
C3 C12 1.336826
C4 C5 1.334311
C4 H9 1.084483
C5 C6 1.476943
C5 H10 1.082594
C6 O11 1.214724
C12 H13 1.082859
C12 H14 1.082859

Total SCF energy

Value Units
Total Energy -345.56018621 Eh
Nuclear Repulsion 323.56888650 Eh
Electronic Energy -669.12907271 Eh
One Electron Energy -1107.73948078 Eh
Two Electron Energy 438.61040806 Eh
Potential Energy -689.63530988 Eh
Kinetic Energy 344.07512367 Eh
Virial Ratio 2.00431610
Dispersion correction -0.003360596 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.33863 -4.54423 1.79441
y -0.00001 0.00000 -0.00001
z 0.00024 -0.00013 0.00011
μ [Debye] 4.56102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -345.56018621 Eh
Nuclear Repulsion 323.5688865 Eh
Zero point vibrational energy 0.11032384 Eh
Dispersion correction -0.003360596 Eh

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