GENERAL INFO

Title: 000236273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136525
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: -573.214257551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8389 0.0000 0.0000 0.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6441 -83.7257 -83.9094 0.0000 0.0003 -0.1230

JOB |

Energies

Energy Value Units
SCF Done: -573.214257168 Eh
Zero-point correction 0.212138 Eh
Thermal correction to Energy 0.222648 Eh
Thermal correction to Enthalpy 0.223593 Eh
Thermal correction to Gibbs Free Energy 0.175871 Eh
Sum of electronic and zero-point Energies -573.002119 Eh
Sum of electronic and thermal Energies -572.991609 Eh
Sum of electronic and thermal Enthalpies -572.990665 Eh
Sum of electronic and thermal Free Energies -573.038386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8389 0.0000 0.0000 0.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8464 -83.7254 -83.9096 0.0000 0.0000 0.1229

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