GENERAL INFO

Title: phenazine_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320870
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C12H9N2
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: -572.337826939 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7572

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0085 5.2030 -0.1004 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7672 -86.9372 -87.6176 3.1770 0.2301 -0.1063

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Energies

Energy Value Units
SCF Done: -572.337826939 Eh
Zero-point correction 0.176281 Eh
Thermal correction to Energy 0.186300 Eh
Thermal correction to Enthalpy 0.187244 Eh
Thermal correction to Gibbs Free Energy 0.140381 Eh
Sum of electronic and zero-point Energies -572.161546 Eh
Sum of electronic and thermal Energies -572.151527 Eh
Sum of electronic and thermal Enthalpies -572.150583 Eh
Sum of electronic and thermal Free Energies -572.197446 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0085 5.2030 -0.1004 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7672 -86.9373 -87.6176 3.1770 0.2301 -0.1063

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