GENERAL INFO

Title: 000248743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150351
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: -573.188249949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0089 -3.9175 -0.3755 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5623 -80.2665 -85.6135 7.7780 -0.0516 -2.1767

JOB |

Energies

Energy Value Units
SCF Done: -573.188276210 Eh
Zero-point correction 0.210404 Eh
Thermal correction to Energy 0.222145 Eh
Thermal correction to Enthalpy 0.223089 Eh
Thermal correction to Gibbs Free Energy 0.169627 Eh
Sum of electronic and zero-point Energies -572.977873 Eh
Sum of electronic and thermal Energies -572.966131 Eh
Sum of electronic and thermal Enthalpies -572.965187 Eh
Sum of electronic and thermal Free Energies -573.018649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0632 3.8314 0.6917 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7825 -79.8997 -85.9577 -7.9216 -0.9104 -1.5573

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