GENERAL INFO

Title: 000138316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.287622080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5270 -0.0320 1.7966 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5449 -60.1623 -87.9814 0.1647 -0.0703 0.3440

JOB |

Energies

Energy Value Units
SCF Done: -688.287622528 Eh
Zero-point correction 0.202321 Eh
Thermal correction to Energy 0.215759 Eh
Thermal correction to Enthalpy 0.216703 Eh
Thermal correction to Gibbs Free Energy 0.161217 Eh
Sum of electronic and zero-point Energies -688.085301 Eh
Sum of electronic and thermal Energies -688.071863 Eh
Sum of electronic and thermal Enthalpies -688.070919 Eh
Sum of electronic and thermal Free Energies -688.126405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5353 -0.0592 -1.7842 3.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8631 -60.1624 -88.0062 0.0421 0.0877 -0.3917

Report data Creative Commons License
This HTML file Creative Commons License