GENERAL INFO

Title: 000136494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69566
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: -344.835699564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2713 1.3465 -0.1041 4.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9310 -47.2681 -50.6574 -3.2420 -4.4013 -0.7252

JOB |

Energies

Energy Value Units
SCF Done: -344.835685958 Eh
Zero-point correction 0.172489 Eh
Thermal correction to Energy 0.182609 Eh
Thermal correction to Enthalpy 0.183553 Eh
Thermal correction to Gibbs Free Energy 0.136302 Eh
Sum of electronic and zero-point Energies -344.663197 Eh
Sum of electronic and thermal Energies -344.653077 Eh
Sum of electronic and thermal Enthalpies -344.652133 Eh
Sum of electronic and thermal Free Energies -344.699384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1956 -1.5695 -0.0234 4.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2787 -47.6066 -50.6718 -4.3690 4.3708 0.5758

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