GENERAL INFO

Title: 000144447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -384.064198045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8740 1.5552 0.1884 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9113 -55.8536 -56.9722 -2.4289 1.0384 0.6982

JOB |

Energies

Energy Value Units
SCF Done: -384.064196682 Eh
Zero-point correction 0.205652 Eh
Thermal correction to Energy 0.213724 Eh
Thermal correction to Enthalpy 0.214668 Eh
Thermal correction to Gibbs Free Energy 0.173670 Eh
Sum of electronic and zero-point Energies -383.858545 Eh
Sum of electronic and thermal Energies -383.850473 Eh
Sum of electronic and thermal Enthalpies -383.849529 Eh
Sum of electronic and thermal Free Energies -383.890527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8499 -1.5688 0.1854 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8349 -55.9162 -56.9615 -2.3774 -1.0776 -0.6969

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