GENERAL INFO

Title: 000079085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51653
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: -344.828626530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0012 0.0028 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5832 -50.2574 -49.8741 -1.2872 0.0055 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -344.828628889 Eh
Zero-point correction 0.169323 Eh
Thermal correction to Energy 0.178435 Eh
Thermal correction to Enthalpy 0.179379 Eh
Thermal correction to Gibbs Free Energy 0.135017 Eh
Sum of electronic and zero-point Energies -344.659306 Eh
Sum of electronic and thermal Energies -344.650194 Eh
Sum of electronic and thermal Enthalpies -344.649250 Eh
Sum of electronic and thermal Free Energies -344.693612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0012 0.0028 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5201 -50.3205 -49.8740 -0.9906 -0.0023 0.0018

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