GENERAL INFO

Title: 000146325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78734
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: -456.089894200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8295 -3.9658 -0.3849 7.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7281 -51.7234 -51.3985 -3.1671 0.0081 0.3336

JOB |

Energies

Energy Value Units
SCF Done: -456.089886405 Eh
Zero-point correction 0.085598 Eh
Thermal correction to Energy 0.093405 Eh
Thermal correction to Enthalpy 0.094349 Eh
Thermal correction to Gibbs Free Energy 0.052156 Eh
Sum of electronic and zero-point Energies -456.004289 Eh
Sum of electronic and thermal Energies -455.996482 Eh
Sum of electronic and thermal Enthalpies -455.995538 Eh
Sum of electronic and thermal Free Energies -456.037730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8443 -3.9627 0.0048 7.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0175 -51.3304 -51.4725 -2.6756 0.0187 -0.0346

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