GENERAL INFO

Title: 000046031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.191033935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7862 -4.5717 -0.0561 7.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6605 -60.9922 -81.1422 0.1970 0.1882 0.1082

JOB |

Energies

Energy Value Units
SCF Done: -598.191125466 Eh
Zero-point correction 0.299067 Eh
Thermal correction to Energy 0.314422 Eh
Thermal correction to Enthalpy 0.315366 Eh
Thermal correction to Gibbs Free Energy 0.258364 Eh
Sum of electronic and zero-point Energies -597.892059 Eh
Sum of electronic and thermal Energies -597.876703 Eh
Sum of electronic and thermal Enthalpies -597.875759 Eh
Sum of electronic and thermal Free Energies -597.932762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3388 -3.1980 -0.0002 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8057 -59.6698 -81.1438 -2.8524 0.0043 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License