GENERAL INFO

Title: /Phenazine/Phenazine/Charge_2 q2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322555
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.876179339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
29.0830 -49.1192 -75.1058 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.876179339 Eh
Zero-point correction 0.167958 Eh
Thermal correction to Energy 0.177689 Eh
Thermal correction to Enthalpy 0.178633 Eh
Thermal correction to Gibbs Free Energy 0.132869 Eh
Sum of electronic and zero-point Energies -570.708221 Eh
Sum of electronic and thermal Energies -570.698491 Eh
Sum of electronic and thermal Enthalpies -570.697546 Eh
Sum of electronic and thermal Free Energies -570.743311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
29.0831 -49.1192 -75.1058 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -571.029326989 Eh

Energy Value Units
HF -571.029327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
29.6719 -49.5385 -75.7599 0.0001 0.0000 0.0000

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