GENERAL INFO

Title: /Phenazine/Phenazine/Charge_0 q0_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322836
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H8N2
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: -571.619020783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3690 -77.8858 -82.2866 0.0000 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -571.619020783 Eh
Zero-point correction 0.170367 Eh
Thermal correction to Energy 0.179503 Eh
Thermal correction to Enthalpy 0.180447 Eh
Thermal correction to Gibbs Free Energy 0.135799 Eh
Sum of electronic and zero-point Energies -571.448654 Eh
Sum of electronic and thermal Energies -571.439518 Eh
Sum of electronic and thermal Enthalpies -571.438574 Eh
Sum of electronic and thermal Free Energies -571.483222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3690 -77.8858 -82.2866 0.0000 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -571.788272294 Eh

Energy Value Units
HF -571.7882723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8289 -80.1484 -84.8503 0.0000 0.0001 -0.0006

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