GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_3 q3_p2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322814
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: -569.560265623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 0.2582 0.0004 0.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
79.9493 -37.8280 -72.0932 -2.3081 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.560265623 Eh
Zero-point correction 0.150944 Eh
Thermal correction to Energy 0.161176 Eh
Thermal correction to Enthalpy 0.162120 Eh
Thermal correction to Gibbs Free Energy 0.115430 Eh
Sum of electronic and zero-point Energies -569.409322 Eh
Sum of electronic and thermal Energies -569.399090 Eh
Sum of electronic and thermal Enthalpies -569.398146 Eh
Sum of electronic and thermal Free Energies -569.444836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 0.2582 0.0004 0.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
79.9494 -37.8280 -72.0932 -2.3080 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.713068006 Eh

Energy Value Units
HF -569.713068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 0.1988 0.0004 0.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
80.7498 -37.5468 -72.1068 -2.4519 -0.0000 0.0000

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