GENERAL INFO

Title: /Phenazine/Phenazine/Charge_3 q3_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322553
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H8N2
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: -570.229858769 Eh

Spin

S^2

S**2 before annihilation = 0.8195

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.3133 0.0001 0.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6888 -36.8676 -71.7544 -0.0000 0.0136 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.229858769 Eh
Zero-point correction 0.163949 Eh
Thermal correction to Energy 0.173934 Eh
Thermal correction to Enthalpy 0.174879 Eh
Thermal correction to Gibbs Free Energy 0.127825 Eh
Sum of electronic and zero-point Energies -570.065910 Eh
Sum of electronic and thermal Energies -570.055924 Eh
Sum of electronic and thermal Enthalpies -570.054980 Eh
Sum of electronic and thermal Free Energies -570.102034 Eh

Spin

S^2

S**2 before annihilation = 0.8195

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.3133 0.0001 0.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6888 -36.8676 -71.7544 -0.0000 0.0136 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.380106648 Eh

Energy Value Units
HF -570.3801066 Eh

Spin

S^2

S**2 before annihilation = 0.8165

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.2818 0.0001 0.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
77.7155 -36.7546 -71.8657 -0.0000 0.0127 0.0002

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