GENERAL INFO

Title: 000138172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70400
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: -383.061281251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5969 0.9814 0.0726 1.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1289 -46.0937 -56.5911 4.4087 0.0660 0.1266

JOB |

Energies

Energy Value Units
SCF Done: -383.061255167 Eh
Zero-point correction 0.110651 Eh
Thermal correction to Energy 0.118419 Eh
Thermal correction to Enthalpy 0.119363 Eh
Thermal correction to Gibbs Free Energy 0.078183 Eh
Sum of electronic and zero-point Energies -382.950604 Eh
Sum of electronic and thermal Energies -382.942836 Eh
Sum of electronic and thermal Enthalpies -382.941892 Eh
Sum of electronic and thermal Free Energies -382.983072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 1.0685 0.0025 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7251 -46.5210 -56.5845 -4.3206 0.0017 -0.0081

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