GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p114_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322520
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: -570.231824946 Eh

Spin

S^2

S**2 before annihilation = 2.0125

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9670 -0.0000 -0.0003 1.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3847 -75.7373 -80.6593 -0.0000 -0.0008 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.231824946 Eh
Zero-point correction 0.143960 Eh
Thermal correction to Energy 0.153153 Eh
Thermal correction to Enthalpy 0.154097 Eh
Thermal correction to Gibbs Free Energy 0.108386 Eh
Sum of electronic and zero-point Energies -570.087865 Eh
Sum of electronic and thermal Energies -570.078672 Eh
Sum of electronic and thermal Enthalpies -570.077728 Eh
Sum of electronic and thermal Free Energies -570.123439 Eh

Spin

S^2

S**2 before annihilation = 2.0125

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9670 0.0000 -0.0003 1.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3847 -75.7373 -80.6593 -0.0000 -0.0008 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.400040486 Eh

Energy Value Units
HF -570.4000405 Eh

Spin

S^2

S**2 before annihilation = 2.0127

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0959 0.0000 -0.0003 2.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7896 -77.8562 -83.1770 -0.0000 -0.0009 0.0000

Report data Creative Commons License
This HTML file Creative Commons License