GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p26_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322800
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.177967178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.2697 -0.0001 3.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0831 -82.4600 -80.5910 -0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.177967178 Eh
Zero-point correction 0.141654 Eh
Thermal correction to Energy 0.151150 Eh
Thermal correction to Enthalpy 0.152094 Eh
Thermal correction to Gibbs Free Energy 0.106635 Eh
Sum of electronic and zero-point Energies -570.036314 Eh
Sum of electronic and thermal Energies -570.026818 Eh
Sum of electronic and thermal Enthalpies -570.025873 Eh
Sum of electronic and thermal Free Energies -570.071332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.2698 -0.0001 3.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0830 -82.4600 -80.5910 -0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.348631248 Eh

Energy Value Units
HF -570.3486312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.5604 -0.0001 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3034 -85.4458 -83.2148 -0.0000 0.0001 0.0002

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