GENERAL INFO

Title: 000005054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2939
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: -382.196675525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5872 -0.1855 -0.0006 1.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9791 -39.2923 -50.7751 6.4529 -0.0001 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -382.196677134 Eh
Zero-point correction 0.105654 Eh
Thermal correction to Energy 0.112519 Eh
Thermal correction to Enthalpy 0.113463 Eh
Thermal correction to Gibbs Free Energy 0.075010 Eh
Sum of electronic and zero-point Energies -382.091023 Eh
Sum of electronic and thermal Energies -382.084158 Eh
Sum of electronic and thermal Enthalpies -382.083214 Eh
Sum of electronic and thermal Free Energies -382.121667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5915 0.1430 0.0006 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6846 -39.6264 -50.7751 -6.5803 0.0000 -0.0013

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