GENERAL INFO

Title: 000225153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.315496965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1064 -0.4568 0.1231 0.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2327 -95.2799 -101.8952 12.3923 11.5183 1.7907

JOB |

Energies

Energy Value Units
SCF Done: -770.315506969 Eh
Zero-point correction 0.318752 Eh
Thermal correction to Energy 0.339339 Eh
Thermal correction to Enthalpy 0.340283 Eh
Thermal correction to Gibbs Free Energy 0.270349 Eh
Sum of electronic and zero-point Energies -769.996755 Eh
Sum of electronic and thermal Energies -769.976168 Eh
Sum of electronic and thermal Enthalpies -769.975224 Eh
Sum of electronic and thermal Free Energies -770.045158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1221 0.4562 0.1085 0.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5756 -94.9639 -104.5712 12.5093 -8.6715 -0.0891

Report data Creative Commons License
This HTML file Creative Commons License