GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_2 q2_p2_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322817
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.167398693 Eh

Spin

S^2

S**2 before annihilation = 3.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0891 0.7023 0.0023 0.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
26.6867 -50.0398 -75.3538 2.1187 0.0013 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -570.167398693 Eh
Zero-point correction 0.152874 Eh
Thermal correction to Energy 0.162162 Eh
Thermal correction to Enthalpy 0.163106 Eh
Thermal correction to Gibbs Free Energy 0.117071 Eh
Sum of electronic and zero-point Energies -570.014525 Eh
Sum of electronic and thermal Energies -570.005237 Eh
Sum of electronic and thermal Enthalpies -570.004292 Eh
Sum of electronic and thermal Free Energies -570.050328 Eh

Spin

S^2

S**2 before annihilation = 3.7888

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0891 0.7023 0.0023 0.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
26.6867 -50.0398 -75.3538 2.1187 0.0013 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -570.321466685 Eh

Energy Value Units
HF -570.3214667 Eh

Spin

S^2

S**2 before annihilation = 3.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 0.6980 0.0024 0.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
26.9966 -50.2828 -75.8851 2.1275 0.0017 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License