GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p26_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322740
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: -568.844534356 Eh

Spin

S^2

S**2 before annihilation = 4.1969

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.9730 -0.0007 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
81.2056 -42.0349 -71.0929 -0.0003 0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -568.844534356 Eh
Zero-point correction 0.136472 Eh
Thermal correction to Energy 0.146777 Eh
Thermal correction to Enthalpy 0.147721 Eh
Thermal correction to Gibbs Free Energy 0.099534 Eh
Sum of electronic and zero-point Energies -568.708063 Eh
Sum of electronic and thermal Energies -568.697757 Eh
Sum of electronic and thermal Enthalpies -568.696813 Eh
Sum of electronic and thermal Free Energies -568.745000 Eh

Spin

S^2

S**2 before annihilation = 4.1969

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.9730 -0.0007 1.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
81.2055 -42.0349 -71.0929 -0.0003 0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -568.996380156 Eh

Energy Value Units
HF -568.9963802 Eh

Spin

S^2

S**2 before annihilation = 4.1914

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.8999 -0.0007 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
82.0087 -41.4481 -71.0789 -0.0003 0.0007 0.0005

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