GENERAL INFO

Title: 000080458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -608.592977028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3059 -1.7417 -0.0003 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0943 -68.6430 -69.3062 15.5117 0.0007 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -608.592978017 Eh
Zero-point correction 0.125469 Eh
Thermal correction to Energy 0.135378 Eh
Thermal correction to Enthalpy 0.136322 Eh
Thermal correction to Gibbs Free Energy 0.090547 Eh
Sum of electronic and zero-point Energies -608.467509 Eh
Sum of electronic and thermal Energies -608.457600 Eh
Sum of electronic and thermal Enthalpies -608.456656 Eh
Sum of electronic and thermal Free Energies -608.502431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3097 1.7323 0.0003 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3528 -68.6238 -69.3062 -15.5373 -0.0006 -0.0018

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