GENERAL INFO

Title: /Phenazine/Phenazine/Charge_2 q2_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322554
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.869135663 Eh

Spin

S^2

S**2 before annihilation = 2.0283

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0262 -46.8395 -76.1986 0.0000 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.869135663 Eh
Zero-point correction 0.166001 Eh
Thermal correction to Energy 0.176005 Eh
Thermal correction to Enthalpy 0.176950 Eh
Thermal correction to Gibbs Free Energy 0.129542 Eh
Sum of electronic and zero-point Energies -570.703135 Eh
Sum of electronic and thermal Energies -570.693130 Eh
Sum of electronic and thermal Enthalpies -570.692186 Eh
Sum of electronic and thermal Free Energies -570.739594 Eh

Spin

S^2

S**2 before annihilation = 2.0283

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0262 -46.8395 -76.1986 0.0000 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -571.023552996 Eh

Energy Value Units
HF -571.023553 Eh

Spin

S^2

S**2 before annihilation = 2.0281

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
24.2326 -47.0603 -76.7315 0.0000 0.0005 -0.0001

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