GENERAL INFO

Title: 000138275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72263
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: -382.181792040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1858 -0.0001 0.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1474 -39.0118 -44.9712 0.0003 -1.7621 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -382.181792362 Eh
Zero-point correction 0.105605 Eh
Thermal correction to Energy 0.112492 Eh
Thermal correction to Enthalpy 0.113436 Eh
Thermal correction to Gibbs Free Energy 0.074180 Eh
Sum of electronic and zero-point Energies -382.076187 Eh
Sum of electronic and thermal Energies -382.069301 Eh
Sum of electronic and thermal Enthalpies -382.068357 Eh
Sum of electronic and thermal Free Energies -382.107613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1858 -0.0001 0.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1431 -39.0270 -44.9755 0.0000 -1.7899 0.0001

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