GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p214_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322473
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.870338420 Eh

Spin

S^2

S**2 before annihilation = 3.8006

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4887 -0.0467 -0.0004 1.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
74.2076 -35.9338 -72.2726 -1.1406 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -568.870338420 Eh
Zero-point correction 0.137010 Eh
Thermal correction to Energy 0.147282 Eh
Thermal correction to Enthalpy 0.148226 Eh
Thermal correction to Gibbs Free Energy 0.100318 Eh
Sum of electronic and zero-point Energies -568.733328 Eh
Sum of electronic and thermal Energies -568.723056 Eh
Sum of electronic and thermal Enthalpies -568.722112 Eh
Sum of electronic and thermal Free Energies -568.770021 Eh

Spin

S^2

S**2 before annihilation = 3.8006

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4887 -0.0467 -0.0004 1.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
74.2075 -35.9338 -72.2726 -1.1406 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -569.024076732 Eh

Energy Value Units
HF -569.0240767 Eh

Spin

S^2

S**2 before annihilation = 3.7998

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4507 -0.0634 -0.0004 1.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
74.9226 -35.5391 -72.2148 -1.1385 -0.0002 0.0006

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