GENERAL INFO

Title: 000217679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132339
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: -573.184447272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 0.1794 -0.9494 2.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9264 -76.8722 -84.2489 -2.3061 0.1883 3.3070

JOB |

Energies

Energy Value Units
SCF Done: -573.184443557 Eh
Zero-point correction 0.212730 Eh
Thermal correction to Energy 0.223319 Eh
Thermal correction to Enthalpy 0.224264 Eh
Thermal correction to Gibbs Free Energy 0.176747 Eh
Sum of electronic and zero-point Energies -572.971713 Eh
Sum of electronic and thermal Energies -572.961124 Eh
Sum of electronic and thermal Enthalpies -572.960180 Eh
Sum of electronic and thermal Free Energies -573.007696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2922 -0.1287 0.7808 2.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9518 -76.4368 -84.6211 2.2545 -0.9784 2.4525

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