GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_3 q3_p1_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322816
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.564875045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6416 0.2238 0.0002 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
76.8805 -34.1550 -72.2161 -0.1277 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -569.564875045 Eh
Zero-point correction 0.150696 Eh
Thermal correction to Energy 0.160838 Eh
Thermal correction to Enthalpy 0.161782 Eh
Thermal correction to Gibbs Free Energy 0.115413 Eh
Sum of electronic and zero-point Energies -569.414179 Eh
Sum of electronic and thermal Energies -569.404037 Eh
Sum of electronic and thermal Enthalpies -569.403093 Eh
Sum of electronic and thermal Free Energies -569.449462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6416 0.2238 0.0002 1.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
76.8805 -34.1550 -72.2161 -0.1277 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -569.717158291 Eh

Energy Value Units
HF -569.7171583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5649 0.2282 0.0002 1.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
77.8045 -34.1386 -72.2636 -0.1900 0.0001 0.0003

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