GENERAL INFO

Title: 000134462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 2
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: -229.959729920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7210 1.7505 -1.7079 2.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1267 -23.0469 -22.5317 -0.0831 2.0988 1.2905

JOB |

Energies

Energy Value Units
SCF Done: -229.959719188 Eh
Zero-point correction 0.082871 Eh
Thermal correction to Energy 0.087865 Eh
Thermal correction to Enthalpy 0.088809 Eh
Thermal correction to Gibbs Free Energy 0.055606 Eh
Sum of electronic and zero-point Energies -229.876849 Eh
Sum of electronic and thermal Energies -229.871854 Eh
Sum of electronic and thermal Enthalpies -229.870910 Eh
Sum of electronic and thermal Free Energies -229.904113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7040 1.6862 1.7876 2.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0724 -22.8278 -22.9016 -0.1170 2.0879 -1.3267

Report data Creative Commons License
This HTML file Creative Commons License