GENERAL INFO

Title: 000069980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49482
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: -456.106762055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1060 0.0007 0.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8768 -43.1588 -51.1654 0.0005 -0.0046 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -456.106762062 Eh
Zero-point correction 0.085854 Eh
Thermal correction to Energy 0.093556 Eh
Thermal correction to Enthalpy 0.094500 Eh
Thermal correction to Gibbs Free Energy 0.053147 Eh
Sum of electronic and zero-point Energies -456.020908 Eh
Sum of electronic and thermal Energies -456.013206 Eh
Sum of electronic and thermal Enthalpies -456.012262 Eh
Sum of electronic and thermal Free Energies -456.053615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1060 0.0007 0.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8768 -43.1628 -51.1654 0.0001 0.0046 -0.0004

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