GENERAL INFO

Title: 000025797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.970330689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.1916 0.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9711 -62.8635 -61.7000 -6.6648 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -420.970324019 Eh
Zero-point correction 0.185534 Eh
Thermal correction to Energy 0.195860 Eh
Thermal correction to Enthalpy 0.196804 Eh
Thermal correction to Gibbs Free Energy 0.148663 Eh
Sum of electronic and zero-point Energies -420.784790 Eh
Sum of electronic and thermal Energies -420.774465 Eh
Sum of electronic and thermal Enthalpies -420.773520 Eh
Sum of electronic and thermal Free Energies -420.821661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.1915 0.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1140 -62.7206 -61.7254 -6.7579 -0.0006 -0.0001

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