GENERAL INFO

Title: 000144962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79672
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: -456.078965391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 5.7975 -0.3346 5.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4440 -50.0010 -47.2730 -0.0011 -0.0014 1.1034

JOB |

Energies

Energy Value Units
SCF Done: -456.078973800 Eh
Zero-point correction 0.086097 Eh
Thermal correction to Energy 0.093494 Eh
Thermal correction to Enthalpy 0.094438 Eh
Thermal correction to Gibbs Free Energy 0.053911 Eh
Sum of electronic and zero-point Energies -455.992876 Eh
Sum of electronic and thermal Energies -455.985480 Eh
Sum of electronic and thermal Enthalpies -455.984536 Eh
Sum of electronic and thermal Free Energies -456.025063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.8044 0.1733 5.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4438 -50.5142 -47.0995 0.0000 0.0000 0.8808

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