GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p29_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322470
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.877986299 Eh

Spin

S^2

S**2 before annihilation = 0.7720

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
88.3258 -40.8109 -72.4272 -3.9139 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -568.877986299 Eh
Zero-point correction 0.136484 Eh
Thermal correction to Energy 0.146609 Eh
Thermal correction to Enthalpy 0.147553 Eh
Thermal correction to Gibbs Free Energy 0.100601 Eh
Sum of electronic and zero-point Energies -568.741503 Eh
Sum of electronic and thermal Energies -568.731377 Eh
Sum of electronic and thermal Enthalpies -568.730433 Eh
Sum of electronic and thermal Free Energies -568.777385 Eh

Spin

S^2

S**2 before annihilation = 0.7720

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
88.3259 -40.8109 -72.4272 -3.9139 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.033383479 Eh

Energy Value Units
HF -569.0333835 Eh

Spin

S^2

S**2 before annihilation = 0.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
88.7749 -40.3665 -72.3541 -4.0942 0.0002 -0.0001

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