GENERAL INFO

Title: 000189249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117156
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: -532.463432100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1330 0.0244 -0.0001 3.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7912 -67.4285 -58.9304 -0.7748 -0.0009 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -532.463432525 Eh
Zero-point correction 0.111432 Eh
Thermal correction to Energy 0.121727 Eh
Thermal correction to Enthalpy 0.122672 Eh
Thermal correction to Gibbs Free Energy 0.074645 Eh
Sum of electronic and zero-point Energies -532.352000 Eh
Sum of electronic and thermal Energies -532.341705 Eh
Sum of electronic and thermal Enthalpies -532.340761 Eh
Sum of electronic and thermal Free Energies -532.388788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1328 0.0388 0.0000 3.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8568 -67.4211 -58.9305 0.9424 -0.0011 0.0000

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