GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p114_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322500
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.939260078 Eh

Spin

S^2

S**2 before annihilation = 3.7691

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4117 -0.0000 -0.0005 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7271 -61.4448 -76.9534 0.0000 -0.0006 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.939260077 Eh
Zero-point correction 0.143141 Eh
Thermal correction to Energy 0.152454 Eh
Thermal correction to Enthalpy 0.153398 Eh
Thermal correction to Gibbs Free Energy 0.107142 Eh
Sum of electronic and zero-point Energies -569.796120 Eh
Sum of electronic and thermal Energies -569.786806 Eh
Sum of electronic and thermal Enthalpies -569.785862 Eh
Sum of electronic and thermal Free Energies -569.832118 Eh

Spin

S^2

S**2 before annihilation = 3.7691

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4118 0.0000 -0.0005 2.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7271 -61.4448 -76.9534 0.0000 -0.0006 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.097249173 Eh

Energy Value Units
HF -570.0972492 Eh

Spin

S^2

S**2 before annihilation = 3.7701

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4400 -0.0000 -0.0005 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1694 -62.4254 -78.3536 0.0000 -0.0006 -0.0000

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