GENERAL INFO

Title: 000140563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -422.150428147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 0.7648 0.7083 1.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3161 -56.5901 -64.7038 2.2871 -0.4728 0.2447

JOB |

Energies

Energy Value Units
SCF Done: -422.150430355 Eh
Zero-point correction 0.212246 Eh
Thermal correction to Energy 0.221350 Eh
Thermal correction to Enthalpy 0.222294 Eh
Thermal correction to Gibbs Free Energy 0.178516 Eh
Sum of electronic and zero-point Energies -421.938185 Eh
Sum of electronic and thermal Energies -421.929080 Eh
Sum of electronic and thermal Enthalpies -421.928136 Eh
Sum of electronic and thermal Free Energies -421.971915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5637 -0.7431 0.7275 1.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4387 -56.5715 -64.6369 2.3517 0.6279 -0.2112

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