GENERAL INFO

Title: 000248746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150347
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: -573.185901627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4047 -2.3179 0.4184 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2569 -74.5524 -86.2473 10.7337 0.2596 -0.4387

JOB |

Energies

Energy Value Units
SCF Done: -573.185898367 Eh
Zero-point correction 0.210623 Eh
Thermal correction to Energy 0.222349 Eh
Thermal correction to Enthalpy 0.223293 Eh
Thermal correction to Gibbs Free Energy 0.170007 Eh
Sum of electronic and zero-point Energies -572.975276 Eh
Sum of electronic and thermal Energies -572.963549 Eh
Sum of electronic and thermal Enthalpies -572.962605 Eh
Sum of electronic and thermal Free Energies -573.015891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4149 2.3184 0.3793 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1908 -74.6615 -86.2540 10.8279 -0.3420 0.2295

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