GENERAL INFO

Title: 000004650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -380.967638673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1255 -36.5059 -46.0052 0.0005 0.0018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -380.967638673 Eh
Zero-point correction 0.082727 Eh
Thermal correction to Energy 0.089065 Eh
Thermal correction to Enthalpy 0.090009 Eh
Thermal correction to Gibbs Free Energy 0.052126 Eh
Sum of electronic and zero-point Energies -380.884911 Eh
Sum of electronic and thermal Energies -380.878574 Eh
Sum of electronic and thermal Enthalpies -380.877630 Eh
Sum of electronic and thermal Free Energies -380.915513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0017 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1255 -36.5060 -46.0052 0.0000 0.0018 0.0000

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