GENERAL INFO

Title: 000148666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 2
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: -382.171999847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2685 0.2916 -0.0001 6.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4768 -42.4847 -47.7272 -1.4776 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -382.172001577 Eh
Zero-point correction 0.104719 Eh
Thermal correction to Energy 0.111848 Eh
Thermal correction to Enthalpy 0.112792 Eh
Thermal correction to Gibbs Free Energy 0.073244 Eh
Sum of electronic and zero-point Energies -382.067282 Eh
Sum of electronic and thermal Energies -382.060153 Eh
Sum of electronic and thermal Enthalpies -382.059209 Eh
Sum of electronic and thermal Free Energies -382.098758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2664 -0.3333 0.0001 6.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6766 -42.4833 -47.7272 1.3663 -0.0001 0.0001

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