GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p114_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322521
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: -570.274523288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5794 0.0001 -0.0003 1.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8909 -75.2911 -80.3826 -0.0003 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.274523288 Eh
Zero-point correction 0.144918 Eh
Thermal correction to Energy 0.154153 Eh
Thermal correction to Enthalpy 0.155098 Eh
Thermal correction to Gibbs Free Energy 0.110400 Eh
Sum of electronic and zero-point Energies -570.129606 Eh
Sum of electronic and thermal Energies -570.120370 Eh
Sum of electronic and thermal Enthalpies -570.119426 Eh
Sum of electronic and thermal Free Energies -570.164123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5794 0.0001 -0.0003 1.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8909 -75.2911 -80.3826 -0.0003 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.446355885 Eh

Energy Value Units
HF -570.4463559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8529 0.0001 -0.0003 1.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0900 -77.3084 -82.9579 -0.0003 -0.0007 0.0002

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