GENERAL INFO

Title: 000044983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28447
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: -344.820060255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8383 -0.7587 2.2060 4.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2771 -46.2229 -51.1347 0.8279 -3.4094 -0.3627

JOB |

Energies

Energy Value Units
SCF Done: -344.820030191 Eh
Zero-point correction 0.171972 Eh
Thermal correction to Energy 0.182021 Eh
Thermal correction to Enthalpy 0.182965 Eh
Thermal correction to Gibbs Free Energy 0.136281 Eh
Sum of electronic and zero-point Energies -344.648058 Eh
Sum of electronic and thermal Energies -344.638009 Eh
Sum of electronic and thermal Enthalpies -344.637065 Eh
Sum of electronic and thermal Free Energies -344.683749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9578 -0.4758 2.0696 4.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9792 -46.1517 -50.9089 -0.3566 -3.3816 -0.6149

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