GENERAL INFO

Title: 000019517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 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: -577.944049799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2550 -0.2314 1.8189 2.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8381 -84.0673 -85.3701 -0.8182 -4.5493 2.1832

JOB |

Energies

Energy Value Units
SCF Done: -577.943986005 Eh
Zero-point correction 0.297067 Eh
Thermal correction to Energy 0.312539 Eh
Thermal correction to Enthalpy 0.313483 Eh
Thermal correction to Gibbs Free Energy 0.252952 Eh
Sum of electronic and zero-point Energies -577.646919 Eh
Sum of electronic and thermal Energies -577.631447 Eh
Sum of electronic and thermal Enthalpies -577.630503 Eh
Sum of electronic and thermal Free Energies -577.691034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 0.7180 -1.6392 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0720 -85.2663 -84.6486 -0.1906 3.9846 2.1979

Report data Creative Commons License
This HTML file Creative Commons License