GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p21_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322494
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.516083844 Eh

Spin

S^2

S**2 before annihilation = 2.0646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0276 1.9082 -0.0002 2.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
24.5699 -50.6225 -74.3157 4.5732 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.516083844 Eh
Zero-point correction 0.140970 Eh
Thermal correction to Energy 0.150814 Eh
Thermal correction to Enthalpy 0.151758 Eh
Thermal correction to Gibbs Free Energy 0.104877 Eh
Sum of electronic and zero-point Energies -569.375114 Eh
Sum of electronic and thermal Energies -569.365270 Eh
Sum of electronic and thermal Enthalpies -569.364325 Eh
Sum of electronic and thermal Free Energies -569.411207 Eh

Spin

S^2

S**2 before annihilation = 2.0646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0275 1.9082 -0.0002 2.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
24.5700 -50.6225 -74.3157 4.5732 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.672527992 Eh

Energy Value Units
HF -569.672528 Eh

Spin

S^2

S**2 before annihilation = 2.0634

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 1.9062 -0.0002 2.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
24.8264 -50.7959 -74.8796 4.5784 -0.0002 -0.0002

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