GENERAL INFO

Title: 000078683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51932
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: -347.212835917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4851 -0.2531 0.8519 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0260 -50.8108 -52.1004 -2.5937 -0.6635 0.7876

JOB |

Energies

Energy Value Units
SCF Done: -347.212834841 Eh
Zero-point correction 0.217789 Eh
Thermal correction to Energy 0.228835 Eh
Thermal correction to Enthalpy 0.229780 Eh
Thermal correction to Gibbs Free Energy 0.181237 Eh
Sum of electronic and zero-point Energies -346.995046 Eh
Sum of electronic and thermal Energies -346.983999 Eh
Sum of electronic and thermal Enthalpies -346.983055 Eh
Sum of electronic and thermal Free Energies -347.031598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4855 -0.1341 0.8778 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0764 -50.6161 -52.3856 -2.6327 -0.2060 0.5716

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