GENERAL INFO

Title: 000114480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94116
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: -532.408907264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8225 2.3702 -0.4099 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3970 -59.7006 -53.0775 3.9743 -2.7127 -1.7064

JOB |

Energies

Energy Value Units
SCF Done: -532.408911720 Eh
Zero-point correction 0.113114 Eh
Thermal correction to Energy 0.121846 Eh
Thermal correction to Enthalpy 0.122791 Eh
Thermal correction to Gibbs Free Energy 0.079613 Eh
Sum of electronic and zero-point Energies -532.295797 Eh
Sum of electronic and thermal Energies -532.287065 Eh
Sum of electronic and thermal Enthalpies -532.286121 Eh
Sum of electronic and thermal Free Energies -532.329299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 2.4160 -0.4110 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4788 -59.6495 -53.1271 4.0754 -2.8831 -1.6321

Report data Creative Commons License
This HTML file Creative Commons License