GENERAL INFO

Title: azobenzene_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320867
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C12H11N2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -573.482744919 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7589

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4417 0.0171 -1.5480 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4878 -76.7388 -83.0284 -11.4821 -0.6295 -0.0269

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Energies

Energy Value Units
SCF Done: -573.482744919 Eh
Zero-point correction 0.197431 Eh
Thermal correction to Energy 0.208842 Eh
Thermal correction to Enthalpy 0.209786 Eh
Thermal correction to Gibbs Free Energy 0.158512 Eh
Sum of electronic and zero-point Energies -573.285314 Eh
Sum of electronic and thermal Energies -573.273903 Eh
Sum of electronic and thermal Enthalpies -573.272959 Eh
Sum of electronic and thermal Free Energies -573.324233 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4417 0.0171 -1.5480 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4878 -76.7388 -83.0284 -11.4821 -0.6295 -0.0269

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