GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p28_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322527
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.238078542 Eh

Spin

S^2

S**2 before annihilation = 2.0285

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 0.3424 -0.0002 0.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2183 -78.8446 -80.6160 4.2081 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.238078542 Eh
Zero-point correction 0.144035 Eh
Thermal correction to Energy 0.153157 Eh
Thermal correction to Enthalpy 0.154102 Eh
Thermal correction to Gibbs Free Energy 0.108474 Eh
Sum of electronic and zero-point Energies -570.094043 Eh
Sum of electronic and thermal Energies -570.084921 Eh
Sum of electronic and thermal Enthalpies -570.083977 Eh
Sum of electronic and thermal Free Energies -570.129604 Eh

Spin

S^2

S**2 before annihilation = 2.0285

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 0.3424 -0.0002 0.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2183 -78.8446 -80.6160 4.2081 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.406814721 Eh

Energy Value Units
HF -570.4068147 Eh

Spin

S^2

S**2 before annihilation = 2.0264

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5643 0.3737 -0.0002 0.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9851 -81.3176 -83.1456 4.6296 -0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License