GENERAL INFO

Title: 000140864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -347.196769505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 0.9609 1.0392 1.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6981 -52.3489 -52.2396 1.4341 -0.1902 -0.5093

JOB |

Energies

Energy Value Units
SCF Done: -347.196758045 Eh
Zero-point correction 0.216300 Eh
Thermal correction to Energy 0.227358 Eh
Thermal correction to Enthalpy 0.228303 Eh
Thermal correction to Gibbs Free Energy 0.180545 Eh
Sum of electronic and zero-point Energies -346.980458 Eh
Sum of electronic and thermal Energies -346.969400 Eh
Sum of electronic and thermal Enthalpies -346.968455 Eh
Sum of electronic and thermal Free Energies -347.016213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0747 -1.0694 -0.9266 1.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9731 -52.2866 -52.1903 -1.4870 0.3926 -0.7065

Report data Creative Commons License
This HTML file Creative Commons License