GENERAL INFO

Title: 000161118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 3
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: -456.072559113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6896 -0.6069 0.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1642 -44.3778 -51.7195 0.0002 0.0012 6.0451

JOB |

Energies

Energy Value Units
SCF Done: -456.072558033 Eh
Zero-point correction 0.086278 Eh
Thermal correction to Energy 0.093474 Eh
Thermal correction to Enthalpy 0.094418 Eh
Thermal correction to Gibbs Free Energy 0.054374 Eh
Sum of electronic and zero-point Energies -455.986280 Eh
Sum of electronic and thermal Energies -455.979084 Eh
Sum of electronic and thermal Enthalpies -455.978140 Eh
Sum of electronic and thermal Free Energies -456.018185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6836 -0.6136 0.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1643 -44.2896 -51.9624 0.0000 -0.0004 -6.0550

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