GENERAL INFO

Title: 000249900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152970
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: -573.232523869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0210 0.0000 0.0001 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7159 -71.8997 -87.0043 0.0000 0.0013 2.0987

JOB |

Energies

Energy Value Units
SCF Done: -573.232523941 Eh
Zero-point correction 0.212649 Eh
Thermal correction to Energy 0.224086 Eh
Thermal correction to Enthalpy 0.225030 Eh
Thermal correction to Gibbs Free Energy 0.175942 Eh
Sum of electronic and zero-point Energies -573.019875 Eh
Sum of electronic and thermal Energies -573.008438 Eh
Sum of electronic and thermal Enthalpies -573.007494 Eh
Sum of electronic and thermal Free Energies -573.056582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0210 0.0000 0.0000 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9458 -71.9026 -87.0014 0.0000 0.0000 -2.1091

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