GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p26_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322464
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.878696430 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1550 -0.0004 0.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
88.0310 -41.0780 -72.4196 -0.0000 -0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -568.878696430 Eh
Zero-point correction 0.136541 Eh
Thermal correction to Energy 0.146655 Eh
Thermal correction to Enthalpy 0.147600 Eh
Thermal correction to Gibbs Free Energy 0.100673 Eh
Sum of electronic and zero-point Energies -568.742155 Eh
Sum of electronic and thermal Energies -568.732041 Eh
Sum of electronic and thermal Enthalpies -568.731097 Eh
Sum of electronic and thermal Free Energies -568.778023 Eh

Spin

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1550 -0.0004 0.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
88.0310 -41.0780 -72.4196 -0.0000 -0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.034063628 Eh

Energy Value Units
HF -569.0340636 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0596 -0.0004 0.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
88.4961 -40.6294 -72.3466 -0.0000 -0.0000 0.0002

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