GENERAL INFO

Title: 000123227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 4
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: -532.413336679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.4078 -0.1889 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7995 -71.5841 -55.2606 -0.0028 0.0227 0.2823

JOB |

Energies

Energy Value Units
SCF Done: -532.413335302 Eh
Zero-point correction 0.111190 Eh
Thermal correction to Energy 0.122151 Eh
Thermal correction to Enthalpy 0.123095 Eh
Thermal correction to Gibbs Free Energy 0.071786 Eh
Sum of electronic and zero-point Energies -532.302145 Eh
Sum of electronic and thermal Energies -532.291185 Eh
Sum of electronic and thermal Enthalpies -532.290240 Eh
Sum of electronic and thermal Free Energies -532.341549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4118 0.0098 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7995 -72.0760 -55.3145 0.0001 0.0256 -0.0186

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