GENERAL INFO

Title: 000001057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1145
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: -457.344007530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5043 0.3052 -0.0008 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3620 -45.3001 -56.0204 -1.1662 -0.0013 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -457.344004110 Eh
Zero-point correction 0.109373 Eh
Thermal correction to Energy 0.117541 Eh
Thermal correction to Enthalpy 0.118485 Eh
Thermal correction to Gibbs Free Energy 0.077248 Eh
Sum of electronic and zero-point Energies -457.234631 Eh
Sum of electronic and thermal Energies -457.226463 Eh
Sum of electronic and thermal Enthalpies -457.225519 Eh
Sum of electronic and thermal Free Energies -457.266757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5093 0.2417 0.0008 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4961 -45.3110 -56.0204 1.3887 -0.0003 -0.0025

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