GENERAL INFO

Title: 000000289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5172
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: -382.198138142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 -2.9767 -0.0001 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7220 -39.1762 -50.7217 -5.2006 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -382.198139515 Eh
Zero-point correction 0.105811 Eh
Thermal correction to Energy 0.112670 Eh
Thermal correction to Enthalpy 0.113614 Eh
Thermal correction to Gibbs Free Energy 0.075218 Eh
Sum of electronic and zero-point Energies -382.092328 Eh
Sum of electronic and thermal Energies -382.085470 Eh
Sum of electronic and thermal Enthalpies -382.084526 Eh
Sum of electronic and thermal Free Energies -382.122922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 2.9839 0.0001 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3350 -39.6828 -50.7217 5.0646 0.0001 0.0000

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