GENERAL INFO

Title: 000256800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O
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: -420.028620142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7649 -2.2817 3.7796 4.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3326 -55.0608 -55.4428 -4.5143 11.7832 -0.3863

JOB |

Energies

Energy Value Units
SCF Done: -420.028605035 Eh
Zero-point correction 0.177442 Eh
Thermal correction to Energy 0.188766 Eh
Thermal correction to Enthalpy 0.189710 Eh
Thermal correction to Gibbs Free Energy 0.139514 Eh
Sum of electronic and zero-point Energies -419.851163 Eh
Sum of electronic and thermal Energies -419.839839 Eh
Sum of electronic and thermal Enthalpies -419.838895 Eh
Sum of electronic and thermal Free Energies -419.889091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8510 -1.4746 4.1239 4.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8531 -54.9401 -55.3168 6.3789 -10.9065 -0.5929

Report data Creative Commons License
This HTML file Creative Commons License