GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p18_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322796
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: -570.167850294 Eh

Mulliken charges

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
-71.8014 -75.7317 -80.6450 7.2139 -0.0004 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -570.167850294 Eh
Zero-point correction 0.140873 Eh
Thermal correction to Energy 0.150654 Eh
Thermal correction to Enthalpy 0.151598 Eh
Thermal correction to Gibbs Free Energy 0.105702 Eh
Sum of electronic and zero-point Energies -570.026977 Eh
Sum of electronic and thermal Energies -570.017196 Eh
Sum of electronic and thermal Enthalpies -570.016252 Eh
Sum of electronic and thermal Free Energies -570.062149 Eh

IR spectrum

Selected frequency:

Mulliken charges

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
-71.8013 -75.7317 -80.6450 7.2139 -0.0004 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -570.339213429 Eh

Energy Value Units
HF -570.3392134 Eh

Mulliken charges

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
-75.9315 -77.9468 -83.3145 8.4812 -0.0006 -0.0026

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