GENERAL INFO

Title: 000227444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6O4
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: -608.609908012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7148 0.5092 0.0001 1.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2061 -73.8771 -69.3181 11.7624 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -608.609911707 Eh
Zero-point correction 0.126270 Eh
Thermal correction to Energy 0.135807 Eh
Thermal correction to Enthalpy 0.136752 Eh
Thermal correction to Gibbs Free Energy 0.091717 Eh
Sum of electronic and zero-point Energies -608.483642 Eh
Sum of electronic and thermal Energies -608.474104 Eh
Sum of electronic and thermal Enthalpies -608.473160 Eh
Sum of electronic and thermal Free Energies -608.518194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7208 -0.4888 -0.0001 1.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4790 -73.5697 -69.3181 -11.8638 0.0001 0.0000

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