GENERAL INFO

Title: 000141508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73304
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: -382.163424103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.9784 1.1387 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5433 -42.0885 -43.1547 -0.0006 -0.0005 -2.3694

JOB |

Energies

Energy Value Units
SCF Done: -382.163437654 Eh
Zero-point correction 0.105257 Eh
Thermal correction to Energy 0.111878 Eh
Thermal correction to Enthalpy 0.112823 Eh
Thermal correction to Gibbs Free Energy 0.074361 Eh
Sum of electronic and zero-point Energies -382.058180 Eh
Sum of electronic and thermal Energies -382.051559 Eh
Sum of electronic and thermal Enthalpies -382.050615 Eh
Sum of electronic and thermal Free Energies -382.089077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0308 0.9905 3.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5431 -42.1533 -42.6913 0.0000 -0.0002 -2.0344

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