GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p27_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322762
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.498689503 Eh

Spin

S^2

S**2 before annihilation = 2.0179

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 0.3051 -0.0003 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
27.3785 -50.0344 -74.5346 -4.1493 -0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.498689503 Eh
Zero-point correction 0.140290 Eh
Thermal correction to Energy 0.150020 Eh
Thermal correction to Enthalpy 0.150964 Eh
Thermal correction to Gibbs Free Energy 0.104249 Eh
Sum of electronic and zero-point Energies -569.358400 Eh
Sum of electronic and thermal Energies -569.348670 Eh
Sum of electronic and thermal Enthalpies -569.347725 Eh
Sum of electronic and thermal Free Energies -569.394440 Eh

Spin

S^2

S**2 before annihilation = 2.0179

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 0.3051 -0.0003 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
27.3785 -50.0344 -74.5346 -4.1493 -0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.654118346 Eh

Energy Value Units
HF -569.6541183 Eh

Spin

S^2

S**2 before annihilation = 2.0182

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7927 0.2647 -0.0003 1.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
27.7561 -50.1661 -75.0724 -4.3035 -0.0007 -0.0001

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