GENERAL INFO

Title: 000138483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72079
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: -344.804402334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.3947 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4065 -48.5232 -52.8099 0.0020 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -344.804402334 Eh
Zero-point correction 0.176573 Eh
Thermal correction to Energy 0.183734 Eh
Thermal correction to Enthalpy 0.184678 Eh
Thermal correction to Gibbs Free Energy 0.144810 Eh
Sum of electronic and zero-point Energies -344.627829 Eh
Sum of electronic and thermal Energies -344.620668 Eh
Sum of electronic and thermal Enthalpies -344.619724 Eh
Sum of electronic and thermal Free Energies -344.659592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 2.3947 2.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4065 -48.5232 -53.0170 0.0020 -0.0001 -0.0001

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