GENERAL INFO

Title: phenazine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320871
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C12H8N2
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: -571.733315551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1501 -73.3028 -84.8706 12.7240 0.0557 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -571.733315551 Eh
Zero-point correction 0.165535 Eh
Thermal correction to Energy 0.175089 Eh
Thermal correction to Enthalpy 0.176033 Eh
Thermal correction to Gibbs Free Energy 0.130589 Eh
Sum of electronic and zero-point Energies -571.567781 Eh
Sum of electronic and thermal Energies -571.558227 Eh
Sum of electronic and thermal Enthalpies -571.557282 Eh
Sum of electronic and thermal Free Energies -571.602727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1501 -73.3028 -84.8706 12.7240 0.0557 0.0158

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