GENERAL INFO

Title: 000075567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -459.028148847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0376 -0.0001 0.0011 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9566 -58.0087 -68.2733 0.0002 0.0016 0.7163

JOB |

Energies

Energy Value Units
SCF Done: -459.028147388 Eh
Zero-point correction 0.195066 Eh
Thermal correction to Energy 0.204336 Eh
Thermal correction to Enthalpy 0.205280 Eh
Thermal correction to Gibbs Free Energy 0.160360 Eh
Sum of electronic and zero-point Energies -458.833081 Eh
Sum of electronic and thermal Energies -458.823812 Eh
Sum of electronic and thermal Enthalpies -458.822867 Eh
Sum of electronic and thermal Free Energies -458.867787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0378 0.0001 0.0003 6.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6501 -57.9907 -68.2912 0.0005 -0.0017 -0.5735

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