GENERAL INFO

Title: 000028905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -460.227821596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2779 -0.4896 -0.1375 0.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5572 -70.9479 -68.5382 3.0388 0.6553 -1.6428

JOB |

Energies

Energy Value Units
SCF Done: -460.227829451 Eh
Zero-point correction 0.212484 Eh
Thermal correction to Energy 0.223713 Eh
Thermal correction to Enthalpy 0.224657 Eh
Thermal correction to Gibbs Free Energy 0.175006 Eh
Sum of electronic and zero-point Energies -460.015345 Eh
Sum of electronic and thermal Energies -460.004117 Eh
Sum of electronic and thermal Enthalpies -460.003173 Eh
Sum of electronic and thermal Free Energies -460.052823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 0.4954 0.1566 0.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8865 -70.5606 -68.6843 -3.5261 -0.8106 -1.7211

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