GENERAL INFO

Title: 000010292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2
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: -573.222134383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4493 1.8344 0.0039 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8368 -77.0495 -80.6922 -2.3357 -0.0051 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -573.222134197 Eh
Zero-point correction 0.210264 Eh
Thermal correction to Energy 0.221850 Eh
Thermal correction to Enthalpy 0.222794 Eh
Thermal correction to Gibbs Free Energy 0.173200 Eh
Sum of electronic and zero-point Energies -573.011870 Eh
Sum of electronic and thermal Energies -573.000284 Eh
Sum of electronic and thermal Enthalpies -572.999340 Eh
Sum of electronic and thermal Free Energies -573.048934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4511 1.8310 -0.0057 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2379 -77.1865 -80.6921 2.5914 -0.0078 0.0023

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