GENERAL INFO

Title: 000006208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -457.295477684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3229 -1.9596 -0.0027 6.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9535 -49.7032 -52.9842 -5.7819 0.0173 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -457.295478576 Eh
Zero-point correction 0.108559 Eh
Thermal correction to Energy 0.117063 Eh
Thermal correction to Enthalpy 0.118007 Eh
Thermal correction to Gibbs Free Energy 0.074974 Eh
Sum of electronic and zero-point Energies -457.186920 Eh
Sum of electronic and thermal Energies -457.178416 Eh
Sum of electronic and thermal Enthalpies -457.177472 Eh
Sum of electronic and thermal Free Energies -457.220505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3367 1.9146 -0.0027 6.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0976 -49.7367 -52.9842 -5.7072 -0.0176 -0.0029

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