GENERAL INFO

Title: 000010787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6378
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: -457.340636448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 -1.4155 0.0000 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5992 -43.8241 -56.0053 11.2570 0.0011 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -457.340626749 Eh
Zero-point correction 0.109127 Eh
Thermal correction to Energy 0.117338 Eh
Thermal correction to Enthalpy 0.118282 Eh
Thermal correction to Gibbs Free Energy 0.076901 Eh
Sum of electronic and zero-point Energies -457.231499 Eh
Sum of electronic and thermal Energies -457.223289 Eh
Sum of electronic and thermal Enthalpies -457.222345 Eh
Sum of electronic and thermal Free Energies -457.263726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 1.3835 0.0000 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0845 -44.3725 -56.0052 -11.3166 -0.0011 0.0003

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