GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p114_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322738
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.858898868 Eh

Spin

S^2

S**2 before annihilation = 3.7913

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 -0.0052 -0.0013 0.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
56.5030 -30.9540 -71.3005 0.0292 0.0035 -1.1224

JOB |

Energies

Energy Value Units
SCF Done: -568.858898868 Eh
Zero-point correction 0.137134 Eh
Thermal correction to Energy 0.147541 Eh
Thermal correction to Enthalpy 0.148485 Eh
Thermal correction to Gibbs Free Energy 0.100265 Eh
Sum of electronic and zero-point Energies -568.721765 Eh
Sum of electronic and thermal Energies -568.711358 Eh
Sum of electronic and thermal Enthalpies -568.710413 Eh
Sum of electronic and thermal Free Energies -568.758634 Eh

Spin

S^2

S**2 before annihilation = 3.7913

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 -0.0052 -0.0013 0.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
56.5031 -30.9540 -71.3005 0.0292 0.0035 -1.1224

JOB |

Energies

Energy Value Units
SCF Done: -569.013014610 Eh

Energy Value Units
HF -569.0130146 Eh

Spin

S^2

S**2 before annihilation = 3.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 -0.0054 -0.0013 0.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
57.3247 -30.6205 -71.2688 0.0306 0.0034 -1.0782

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