GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_2 q2_p1_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322543
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: -570.195922499 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3370 0.4748 0.0002 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
33.0053 -48.1103 -75.4821 -0.9060 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -570.195922499 Eh
Zero-point correction 0.152593 Eh
Thermal correction to Energy 0.162619 Eh
Thermal correction to Enthalpy 0.163563 Eh
Thermal correction to Gibbs Free Energy 0.116761 Eh
Sum of electronic and zero-point Energies -570.043329 Eh
Sum of electronic and thermal Energies -570.033303 Eh
Sum of electronic and thermal Enthalpies -570.032359 Eh
Sum of electronic and thermal Free Energies -570.079161 Eh

Spin

S^2

S**2 before annihilation = 0.7660

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3370 0.4748 0.0002 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
33.0053 -48.1103 -75.4821 -0.9060 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -570.351576823 Eh

Energy Value Units
HF -570.3515768 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2767 0.4747 0.0002 2.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
33.3979 -48.5562 -76.0545 -0.9250 -0.0002 -0.0005

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