GENERAL INFO

Title: 000276313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O4
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: -532.501053213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 5.3605 5.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7796 -52.4726 -54.5595 1.1298 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -532.501064686 Eh
Zero-point correction 0.116386 Eh
Thermal correction to Energy 0.124302 Eh
Thermal correction to Enthalpy 0.125246 Eh
Thermal correction to Gibbs Free Energy 0.083165 Eh
Sum of electronic and zero-point Energies -532.384679 Eh
Sum of electronic and thermal Energies -532.376763 Eh
Sum of electronic and thermal Enthalpies -532.375819 Eh
Sum of electronic and thermal Free Energies -532.417900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0006 5.3606 5.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8075 -52.4444 -54.9116 0.7506 0.0003 -0.0004

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