GENERAL INFO

Title: /Phenazine/Phenazine/Charge_1 q1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322833
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -571.258480391 Eh

Spin

S^2

S**2 before annihilation = 3.7784

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2789 -59.9944 -79.8028 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -571.258480391 Eh
Zero-point correction 0.164996 Eh
Thermal correction to Energy 0.174958 Eh
Thermal correction to Enthalpy 0.175902 Eh
Thermal correction to Gibbs Free Energy 0.128405 Eh
Sum of electronic and zero-point Energies -571.093485 Eh
Sum of electronic and thermal Energies -571.083522 Eh
Sum of electronic and thermal Enthalpies -571.082578 Eh
Sum of electronic and thermal Free Energies -571.130076 Eh

Spin

S^2

S**2 before annihilation = 3.7784

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2789 -59.9944 -79.8028 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -571.418163718 Eh

Energy Value Units
HF -571.4181637 Eh

Spin

S^2

S**2 before annihilation = 3.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3371 -60.7507 -81.1513 0.0000 -0.0000 -0.0000

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