GENERAL INFO

Title: 000085862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -347.241257571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6950 2.0862 -1.4071 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9541 -59.3199 -49.5578 0.6030 -0.5680 3.3175

JOB |

Energies

Energy Value Units
SCF Done: -347.241244753 Eh
Zero-point correction 0.218892 Eh
Thermal correction to Energy 0.230210 Eh
Thermal correction to Enthalpy 0.231154 Eh
Thermal correction to Gibbs Free Energy 0.181873 Eh
Sum of electronic and zero-point Energies -347.022352 Eh
Sum of electronic and thermal Energies -347.011035 Eh
Sum of electronic and thermal Enthalpies -347.010091 Eh
Sum of electronic and thermal Free Energies -347.059371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7093 2.0177 -1.4971 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9737 -59.1018 -49.9462 0.6294 -0.6471 3.8510

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