GENERAL INFO

Title: 000237332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O3
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: -457.304566518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 0.1888 0.0368 2.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3599 -46.3334 -49.1762 1.5682 0.3377 -0.3573

JOB |

Energies

Energy Value Units
SCF Done: -457.304570011 Eh
Zero-point correction 0.108692 Eh
Thermal correction to Energy 0.116320 Eh
Thermal correction to Enthalpy 0.117264 Eh
Thermal correction to Gibbs Free Energy 0.076179 Eh
Sum of electronic and zero-point Energies -457.195878 Eh
Sum of electronic and thermal Energies -457.188250 Eh
Sum of electronic and thermal Enthalpies -457.187306 Eh
Sum of electronic and thermal Free Energies -457.228391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6933 -0.2005 0.0448 2.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7302 -46.3803 -49.1477 0.9636 -1.3170 -0.5438

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