GENERAL INFO

Title: 000082655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52148
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: -382.099924365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 -1.2394 0.0001 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7589 -47.7034 -47.7896 4.1004 0.0021 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -382.099922848 Eh
Zero-point correction 0.101088 Eh
Thermal correction to Energy 0.109843 Eh
Thermal correction to Enthalpy 0.110788 Eh
Thermal correction to Gibbs Free Energy 0.066419 Eh
Sum of electronic and zero-point Energies -381.998835 Eh
Sum of electronic and thermal Energies -381.990079 Eh
Sum of electronic and thermal Enthalpies -381.989135 Eh
Sum of electronic and thermal Free Energies -382.033504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 -1.2404 -0.0005 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6396 -47.7986 -47.7896 -3.8172 0.0023 -0.0022

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