GENERAL INFO

Title: 000277542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2
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: -423.318650266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0197 1.2064 0.7209 1.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7126 -64.0239 -62.3702 1.4993 2.4788 0.9683

JOB |

Energies

Energy Value Units
SCF Done: -423.318735282 Eh
Zero-point correction 0.231161 Eh
Thermal correction to Energy 0.241902 Eh
Thermal correction to Enthalpy 0.242846 Eh
Thermal correction to Gibbs Free Energy 0.195409 Eh
Sum of electronic and zero-point Energies -423.087575 Eh
Sum of electronic and thermal Energies -423.076833 Eh
Sum of electronic and thermal Enthalpies -423.075889 Eh
Sum of electronic and thermal Free Energies -423.123326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0878 1.3117 0.3328 1.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8830 -63.2667 -62.8754 2.3099 1.9197 1.4872

Report data Creative Commons License
This HTML file Creative Commons License