GENERAL INFO

Title: 000128335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -532.444181216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 -1.6210 0.7372 1.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2827 -48.7614 -58.8493 2.2888 5.0806 -5.8994

JOB |

Energies

Energy Value Units
SCF Done: -532.444180308 Eh
Zero-point correction 0.111621 Eh
Thermal correction to Energy 0.121474 Eh
Thermal correction to Enthalpy 0.122419 Eh
Thermal correction to Gibbs Free Energy 0.076099 Eh
Sum of electronic and zero-point Energies -532.332559 Eh
Sum of electronic and thermal Energies -532.322706 Eh
Sum of electronic and thermal Enthalpies -532.321762 Eh
Sum of electronic and thermal Free Energies -532.368081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 1.5774 -0.6778 1.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2982 -49.8199 -62.7590 -5.1210 -4.7977 -7.2905

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