GENERAL INFO

Title: 000201105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -609.800078822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4764 3.1490 -1.7075 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1212 -74.8612 -72.2903 -0.7073 4.4106 -0.1162

JOB |

Energies

Energy Value Units
SCF Done: -609.800079250 Eh
Zero-point correction 0.145561 Eh
Thermal correction to Energy 0.157490 Eh
Thermal correction to Enthalpy 0.158434 Eh
Thermal correction to Gibbs Free Energy 0.107055 Eh
Sum of electronic and zero-point Energies -609.654518 Eh
Sum of electronic and thermal Energies -609.642590 Eh
Sum of electronic and thermal Enthalpies -609.641645 Eh
Sum of electronic and thermal Free Energies -609.693024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6962 3.0084 1.4841 4.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6731 -74.8436 -71.3092 1.4993 4.8471 0.7838

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