GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p114_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322759
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.512603435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5626 0.0001 0.0000 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3040 -45.9324 -73.1689 -0.0000 0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -569.512603435 Eh
Zero-point correction 0.141262 Eh
Thermal correction to Energy 0.150783 Eh
Thermal correction to Enthalpy 0.151727 Eh
Thermal correction to Gibbs Free Energy 0.106381 Eh
Sum of electronic and zero-point Energies -569.371341 Eh
Sum of electronic and thermal Energies -569.361821 Eh
Sum of electronic and thermal Enthalpies -569.360876 Eh
Sum of electronic and thermal Free Energies -569.406223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5625 0.0001 0.0000 2.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
12.3040 -45.9324 -73.1689 -0.0001 0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -569.668422352 Eh

Energy Value Units
HF -569.6684224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5817 0.0001 -0.0000 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
12.7967 -46.2187 -73.8743 -0.0001 0.0007 -0.0011

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