GENERAL INFO

Title: 000138415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -383.092659687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0900 -0.9518 0.0003 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3847 -41.5166 -56.5711 3.7970 0.0014 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -383.092663389 Eh
Zero-point correction 0.110830 Eh
Thermal correction to Energy 0.118604 Eh
Thermal correction to Enthalpy 0.119548 Eh
Thermal correction to Gibbs Free Energy 0.078831 Eh
Sum of electronic and zero-point Energies -382.981834 Eh
Sum of electronic and thermal Energies -382.974060 Eh
Sum of electronic and thermal Enthalpies -382.973116 Eh
Sum of electronic and thermal Free Energies -383.013833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 1.0147 0.0003 2.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7678 -41.4118 -56.5711 3.5406 -0.0013 -0.0006

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