GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p29_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322785
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.948494969 Eh

Spin

S^2

S**2 before annihilation = 3.7839

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7832 -68.5846 -76.9062 3.7524 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.948494969 Eh
Zero-point correction 0.143531 Eh
Thermal correction to Energy 0.152771 Eh
Thermal correction to Enthalpy 0.153715 Eh
Thermal correction to Gibbs Free Energy 0.107528 Eh
Sum of electronic and zero-point Energies -569.804964 Eh
Sum of electronic and thermal Energies -569.795724 Eh
Sum of electronic and thermal Enthalpies -569.794780 Eh
Sum of electronic and thermal Free Energies -569.840967 Eh

Spin

S^2

S**2 before annihilation = 3.7839

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7832 -68.5846 -76.9062 3.7524 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.106714362 Eh

Energy Value Units
HF -570.1067144 Eh

Spin

S^2

S**2 before annihilation = 3.7835

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7412 -69.8781 -78.2931 3.8601 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License