GENERAL INFO

Title: 000010706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6433
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: -609.793516550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1561 -4.8346 0.0004 7.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0058 -62.1665 -71.7742 -5.4353 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -609.793517292 Eh
Zero-point correction 0.145962 Eh
Thermal correction to Energy 0.157543 Eh
Thermal correction to Enthalpy 0.158487 Eh
Thermal correction to Gibbs Free Energy 0.108665 Eh
Sum of electronic and zero-point Energies -609.647555 Eh
Sum of electronic and thermal Energies -609.635974 Eh
Sum of electronic and thermal Enthalpies -609.635030 Eh
Sum of electronic and thermal Free Energies -609.684852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9652 -5.0303 -0.0004 7.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6645 -62.4813 -71.7744 5.4781 -0.0003 0.0002

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