GENERAL INFO

Title: 000067162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41448
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: -347.219463497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 0.0486 0.1751 0.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0582 -49.6773 -55.7593 -0.1852 3.5984 1.5095

JOB |

Energies

Energy Value Units
SCF Done: -347.219460289 Eh
Zero-point correction 0.217896 Eh
Thermal correction to Energy 0.228926 Eh
Thermal correction to Enthalpy 0.229870 Eh
Thermal correction to Gibbs Free Energy 0.181098 Eh
Sum of electronic and zero-point Energies -347.001564 Eh
Sum of electronic and thermal Energies -346.990534 Eh
Sum of electronic and thermal Enthalpies -346.989590 Eh
Sum of electronic and thermal Free Energies -347.038362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0490 -0.0455 -0.1774 0.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9071 -49.7394 -55.8392 0.2484 -3.4672 1.5908

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