GENERAL INFO

Title: 000094973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61350
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: -382.049632876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0035 -2.4815 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7859 -40.1501 -48.9320 4.4372 0.0064 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -382.049633755 Eh
Zero-point correction 0.101233 Eh
Thermal correction to Energy 0.110873 Eh
Thermal correction to Enthalpy 0.111817 Eh
Thermal correction to Gibbs Free Energy 0.064790 Eh
Sum of electronic and zero-point Energies -381.948401 Eh
Sum of electronic and thermal Energies -381.938761 Eh
Sum of electronic and thermal Enthalpies -381.937817 Eh
Sum of electronic and thermal Free Energies -381.984844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.4815 -0.0002 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8935 -48.9350 -40.0424 0.0004 -4.2797 -0.0008

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