GENERAL INFO

Title: 000011902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6835
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: -457.321734330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9868 -2.9560 -0.0013 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2615 -55.0328 -53.1165 -3.9814 0.0025 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -457.321734798 Eh
Zero-point correction 0.109208 Eh
Thermal correction to Energy 0.117673 Eh
Thermal correction to Enthalpy 0.118617 Eh
Thermal correction to Gibbs Free Energy 0.075092 Eh
Sum of electronic and zero-point Energies -457.212526 Eh
Sum of electronic and thermal Energies -457.204062 Eh
Sum of electronic and thermal Enthalpies -457.203118 Eh
Sum of electronic and thermal Free Energies -457.246643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9215 -2.9771 0.0007 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8762 -55.2271 -53.1165 3.1925 0.0001 0.0001

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