GENERAL INFO

Title: 000296811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2
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: -573.171622713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2173 0.0061 2.3812 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4228 -81.4363 -85.2501 -10.0026 -8.6581 -3.3718

JOB |

Energies

Energy Value Units
SCF Done: -573.171626743 Eh
Zero-point correction 0.208468 Eh
Thermal correction to Energy 0.220773 Eh
Thermal correction to Enthalpy 0.221718 Eh
Thermal correction to Gibbs Free Energy 0.169347 Eh
Sum of electronic and zero-point Energies -572.963159 Eh
Sum of electronic and thermal Energies -572.950853 Eh
Sum of electronic and thermal Enthalpies -572.949909 Eh
Sum of electronic and thermal Free Energies -573.002280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2911 -0.2915 2.2597 4.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5339 -80.3192 -85.6568 -8.9451 -9.2726 -2.2773

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