GENERAL INFO

Title: 000229512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.711385965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 2.7686 1.8806 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6762 -87.2454 -94.2363 -7.2616 -4.9941 -3.6785

JOB |

Energies

Energy Value Units
SCF Done: -650.711368399 Eh
Zero-point correction 0.255503 Eh
Thermal correction to Energy 0.271630 Eh
Thermal correction to Enthalpy 0.272575 Eh
Thermal correction to Gibbs Free Energy 0.209978 Eh
Sum of electronic and zero-point Energies -650.455865 Eh
Sum of electronic and thermal Energies -650.439738 Eh
Sum of electronic and thermal Enthalpies -650.438794 Eh
Sum of electronic and thermal Free Energies -650.501390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8007 2.6566 1.9731 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6928 -86.6617 -95.5605 -6.5468 -4.3109 -3.7087

Report data Creative Commons License
This HTML file Creative Commons License