GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_2 q2_p2_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322818
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: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.197082571 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8196 -0.0480 -0.0000 0.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
34.2883 -50.9860 -75.3757 -2.3581 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -570.197082571 Eh
Zero-point correction 0.153522 Eh
Thermal correction to Energy 0.163305 Eh
Thermal correction to Enthalpy 0.164249 Eh
Thermal correction to Gibbs Free Energy 0.117804 Eh
Sum of electronic and zero-point Energies -570.043560 Eh
Sum of electronic and thermal Energies -570.033778 Eh
Sum of electronic and thermal Enthalpies -570.032834 Eh
Sum of electronic and thermal Free Energies -570.079279 Eh

Spin

S^2

S**2 before annihilation = 0.7669

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8196 -0.0480 -0.0000 0.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
34.2883 -50.9860 -75.3757 -2.3581 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -570.352656560 Eh

Energy Value Units
HF -570.3526566 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8020 -0.0973 -0.0000 0.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
34.5849 -51.1791 -75.9097 -2.4799 0.0001 -0.0005

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