GENERAL INFO

Title: /Phenazine/Phenazine/Charge_0 q0_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322835
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H8N2
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: -571.549000530 Eh

Spin

S^2

S**2 before annihilation = 2.0242

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4047 -77.6148 -82.3498 0.0000 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -571.549000530 Eh
Zero-point correction 0.166570 Eh
Thermal correction to Energy 0.176088 Eh
Thermal correction to Enthalpy 0.177032 Eh
Thermal correction to Gibbs Free Energy 0.130639 Eh
Sum of electronic and zero-point Energies -571.382430 Eh
Sum of electronic and thermal Energies -571.372913 Eh
Sum of electronic and thermal Enthalpies -571.371969 Eh
Sum of electronic and thermal Free Energies -571.418362 Eh

Spin

S^2

S**2 before annihilation = 2.0242

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4047 -77.6148 -82.3498 0.0000 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -571.718589991 Eh

Energy Value Units
HF -571.71859 Eh

Spin

S^2

S**2 before annihilation = 2.0244

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3298 -79.6439 -84.9766 0.0000 -0.0001 0.0001

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