GENERAL INFO

Title: 000089904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57725
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: -609.785222764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.3597 0.0014 1.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6449 -60.8066 -62.9460 -0.0108 7.3572 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -609.785222491 Eh
Zero-point correction 0.146820 Eh
Thermal correction to Energy 0.157867 Eh
Thermal correction to Enthalpy 0.158811 Eh
Thermal correction to Gibbs Free Energy 0.108361 Eh
Sum of electronic and zero-point Energies -609.638403 Eh
Sum of electronic and thermal Energies -609.627355 Eh
Sum of electronic and thermal Enthalpies -609.626411 Eh
Sum of electronic and thermal Free Energies -609.676861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.3597 0.0016 1.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6790 -60.9992 -62.9118 -0.0064 -7.3182 0.0000

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