GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_0 q0_p2_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322548
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.860036352 Eh

Spin

S^2

S**2 before annihilation = 3.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 0.9121 -0.0001 0.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2172 -79.3988 -81.5122 1.8419 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.860036352 Eh
Zero-point correction 0.153791 Eh
Thermal correction to Energy 0.163257 Eh
Thermal correction to Enthalpy 0.164201 Eh
Thermal correction to Gibbs Free Energy 0.117617 Eh
Sum of electronic and zero-point Energies -570.706245 Eh
Sum of electronic and thermal Energies -570.696779 Eh
Sum of electronic and thermal Enthalpies -570.695835 Eh
Sum of electronic and thermal Free Energies -570.742419 Eh

Spin

S^2

S**2 before annihilation = 3.7807

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 0.9121 -0.0001 0.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2172 -79.3988 -81.5122 1.8418 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -571.029262594 Eh

Energy Value Units
HF -571.0292626 Eh

Spin

S^2

S**2 before annihilation = 3.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 0.9727 -0.0001 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9760 -81.6654 -84.1145 2.0305 0.0000 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License