GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q2_p213_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322472
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.860253714 Eh

Spin

S^2

S**2 before annihilation = 1.4674

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9610 -0.0000 -0.0002 0.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
81.8135 -41.1936 -71.1781 -0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -568.860253714 Eh
Zero-point correction 0.136720 Eh
Thermal correction to Energy 0.147018 Eh
Thermal correction to Enthalpy 0.147962 Eh
Thermal correction to Gibbs Free Energy 0.100579 Eh
Sum of electronic and zero-point Energies -568.723534 Eh
Sum of electronic and thermal Energies -568.713236 Eh
Sum of electronic and thermal Enthalpies -568.712291 Eh
Sum of electronic and thermal Free Energies -568.759674 Eh

Spin

S^2

S**2 before annihilation = 1.4674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9610 -0.0000 -0.0002 0.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
81.8135 -41.1936 -71.1781 -0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.012622371 Eh

Energy Value Units
HF -569.0126224 Eh

Spin

S^2

S**2 before annihilation = 1.4701

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9836 -0.0000 -0.0002 0.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
82.6060 -40.7133 -71.1766 -0.0000 0.0001 0.0000

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