GENERAL INFO

Title: 000066979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.493285257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9735 -62.2099 -66.8197 0.8739 4.8624 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -424.493269504 Eh
Zero-point correction 0.249352 Eh
Thermal correction to Energy 0.262550 Eh
Thermal correction to Enthalpy 0.263494 Eh
Thermal correction to Gibbs Free Energy 0.209359 Eh
Sum of electronic and zero-point Energies -424.243917 Eh
Sum of electronic and thermal Energies -424.230720 Eh
Sum of electronic and thermal Enthalpies -424.229776 Eh
Sum of electronic and thermal Free Energies -424.283910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7530 -62.1691 -67.0807 -0.9467 -4.6395 0.1012

Report data Creative Commons License
This HTML file Creative Commons License