GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_0 q2_p2_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322549
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.927280080 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 0.8623 -0.0004 0.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4867 -79.6439 -81.4530 1.7780 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.927280080 Eh
Zero-point correction 0.157252 Eh
Thermal correction to Energy 0.166382 Eh
Thermal correction to Enthalpy 0.167326 Eh
Thermal correction to Gibbs Free Energy 0.122031 Eh
Sum of electronic and zero-point Energies -570.770028 Eh
Sum of electronic and thermal Energies -570.760899 Eh
Sum of electronic and thermal Enthalpies -570.759954 Eh
Sum of electronic and thermal Free Energies -570.805249 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 0.8623 -0.0004 0.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4868 -79.6439 -81.4530 1.7780 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -571.096341037 Eh

Energy Value Units
HF -571.096341 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3502 0.9297 -0.0004 0.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7282 -82.1639 -84.0001 1.9343 0.0001 -0.0000

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