GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p17_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322478
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.515349638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.9665 -0.0002 0.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
34.5886 -46.3432 -75.9598 0.0000 0.0016 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -569.515349638 Eh
Zero-point correction 0.136897 Eh
Thermal correction to Energy 0.147082 Eh
Thermal correction to Enthalpy 0.148026 Eh
Thermal correction to Gibbs Free Energy 0.100215 Eh
Sum of electronic and zero-point Energies -569.378453 Eh
Sum of electronic and thermal Energies -569.368268 Eh
Sum of electronic and thermal Enthalpies -569.367324 Eh
Sum of electronic and thermal Free Energies -569.415135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.9665 -0.0002 0.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
34.5887 -46.3432 -75.9598 0.0000 0.0016 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -569.673583316 Eh

Energy Value Units
HF -569.6735833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.9664 -0.0001 0.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
34.8225 -46.8735 -76.4681 0.0000 0.0013 0.0058

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