GENERAL INFO

Title: azobenzene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320866
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C12H10N2
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -572.871891095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -3.5459 -4.0308 5.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6136 -88.0894 -84.5259 -2.7096 6.8461 -11.4336

JOB |

Energies

Energy Value Units
SCF Done: -572.871891095 Eh
Zero-point correction 0.185624 Eh
Thermal correction to Energy 0.196730 Eh
Thermal correction to Enthalpy 0.197675 Eh
Thermal correction to Gibbs Free Energy 0.147405 Eh
Sum of electronic and zero-point Energies -572.686267 Eh
Sum of electronic and thermal Energies -572.675161 Eh
Sum of electronic and thermal Enthalpies -572.674217 Eh
Sum of electronic and thermal Free Energies -572.724486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -3.5460 -4.0309 5.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6136 -88.0894 -84.5259 -2.7096 6.8461 -11.4336

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