GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p29_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322489
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: -569.494259527 Eh

Spin

S^2

S**2 before annihilation = 2.3912

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0024 -0.0000 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
34.1889 -53.5387 -74.5087 1.8299 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.494259527 Eh
Zero-point correction 0.138091 Eh
Thermal correction to Energy 0.147675 Eh
Thermal correction to Enthalpy 0.148619 Eh
Thermal correction to Gibbs Free Energy 0.102108 Eh
Sum of electronic and zero-point Energies -569.356168 Eh
Sum of electronic and thermal Energies -569.346585 Eh
Sum of electronic and thermal Enthalpies -569.345640 Eh
Sum of electronic and thermal Free Energies -569.392151 Eh

Spin

S^2

S**2 before annihilation = 2.3912

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0024 -0.0000 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
34.1889 -53.5387 -74.5087 1.8299 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.648792480 Eh

Energy Value Units
HF -569.6487925 Eh

Spin

S^2

S**2 before annihilation = 2.3868

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0027 -0.0000 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4686 -53.6230 -75.0269 1.7190 0.0007 0.0000

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