GENERAL INFO

Title: 000056430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -344.822104719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2606 -1.5696 1.6728 4.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1215 -47.3475 -51.1723 -4.2807 1.7893 0.8738

JOB |

Energies

Energy Value Units
SCF Done: -344.822094384 Eh
Zero-point correction 0.172264 Eh
Thermal correction to Energy 0.182289 Eh
Thermal correction to Enthalpy 0.183233 Eh
Thermal correction to Gibbs Free Energy 0.136411 Eh
Sum of electronic and zero-point Energies -344.649831 Eh
Sum of electronic and thermal Energies -344.639806 Eh
Sum of electronic and thermal Enthalpies -344.638862 Eh
Sum of electronic and thermal Free Energies -344.685684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2264 -1.6851 1.6473 4.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4630 -47.8010 -51.2359 -5.6149 1.9924 0.7400

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