GENERAL INFO

Title: /Phenazine/Phenazine/Charge_3 q3_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322552
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H8N2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.228835485 Eh

Spin

S^2

S**2 before annihilation = 3.7998

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0023 0.0004 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
70.3234 -33.6969 -72.7581 0.0000 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.228835485 Eh
Zero-point correction 0.162706 Eh
Thermal correction to Energy 0.173196 Eh
Thermal correction to Enthalpy 0.174140 Eh
Thermal correction to Gibbs Free Energy 0.125609 Eh
Sum of electronic and zero-point Energies -570.066130 Eh
Sum of electronic and thermal Energies -570.055639 Eh
Sum of electronic and thermal Enthalpies -570.054695 Eh
Sum of electronic and thermal Free Energies -570.103226 Eh

Spin

S^2

S**2 before annihilation = 3.7998

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0022 0.0004 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
70.3233 -33.6968 -72.7581 0.0000 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.380177969 Eh

Energy Value Units
HF -570.380178 Eh

Spin

S^2

S**2 before annihilation = 3.7992

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0023 0.0004 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
71.0852 -33.3610 -72.7469 0.0000 0.0007 0.0000

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