GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p26_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322483
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: -569.494558591 Eh

Spin

S^2

S**2 before annihilation = 2.3797

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.6617 -0.0005 1.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
33.9357 -53.6303 -74.5132 -0.0108 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -569.494558591 Eh
Zero-point correction 0.138097 Eh
Thermal correction to Energy 0.147682 Eh
Thermal correction to Enthalpy 0.148627 Eh
Thermal correction to Gibbs Free Energy 0.102099 Eh
Sum of electronic and zero-point Energies -569.356461 Eh
Sum of electronic and thermal Energies -569.346876 Eh
Sum of electronic and thermal Enthalpies -569.345932 Eh
Sum of electronic and thermal Free Energies -569.392459 Eh

Spin

S^2

S**2 before annihilation = 2.3797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.6617 -0.0005 1.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
33.9357 -53.6303 -74.5132 -0.0108 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -569.649110024 Eh

Energy Value Units
HF -569.64911 Eh

Spin

S^2

S**2 before annihilation = 2.3752

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.6074 -0.0005 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
34.2387 -53.7196 -75.0325 -0.0118 0.0003 0.0003

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