GENERAL INFO

Title: 000192724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 4
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: -531.291766422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8065 3.4994 -0.0008 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6696 -55.9078 -56.6478 16.6039 -0.0039 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -531.291742945 Eh
Zero-point correction 0.090916 Eh
Thermal correction to Energy 0.099318 Eh
Thermal correction to Enthalpy 0.100262 Eh
Thermal correction to Gibbs Free Energy 0.056926 Eh
Sum of electronic and zero-point Energies -531.200827 Eh
Sum of electronic and thermal Energies -531.192425 Eh
Sum of electronic and thermal Enthalpies -531.191481 Eh
Sum of electronic and thermal Free Energies -531.234817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6336 3.5347 0.0001 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1052 -57.2679 -56.6474 16.7254 0.0000 -0.0013

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