GENERAL INFO

Title: 000006204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3817
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: -598.187367506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0455 -1.5076 1.1166 15.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0772 -72.1148 -80.4943 -4.0524 3.9274 -2.3877

JOB |

Energies

Energy Value Units
SCF Done: -598.187404575 Eh
Zero-point correction 0.298981 Eh
Thermal correction to Energy 0.314754 Eh
Thermal correction to Enthalpy 0.315698 Eh
Thermal correction to Gibbs Free Energy 0.254702 Eh
Sum of electronic and zero-point Energies -597.888424 Eh
Sum of electronic and thermal Energies -597.872651 Eh
Sum of electronic and thermal Enthalpies -597.871707 Eh
Sum of electronic and thermal Free Energies -597.932703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0729 -1.0159 0.0247 14.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0908 -71.7611 -81.2458 1.3133 0.0225 0.0540

Report data Creative Commons License
This HTML file Creative Commons License