GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p214_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322474
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: -568.875905337 Eh

Spin

S^2

S**2 before annihilation = 0.9491

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0205 0.0136 0.0008 1.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
78.8027 -38.3501 -71.2182 -0.9034 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -568.875905337 Eh
Zero-point correction 0.137610 Eh
Thermal correction to Energy 0.147768 Eh
Thermal correction to Enthalpy 0.148712 Eh
Thermal correction to Gibbs Free Energy 0.101617 Eh
Sum of electronic and zero-point Energies -568.738295 Eh
Sum of electronic and thermal Energies -568.728138 Eh
Sum of electronic and thermal Enthalpies -568.727193 Eh
Sum of electronic and thermal Free Energies -568.774289 Eh

Spin

S^2

S**2 before annihilation = 0.9491

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0205 0.0136 0.0008 1.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
78.8027 -38.3501 -71.2182 -0.9034 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.028249229 Eh

Energy Value Units
HF -569.0282492 Eh

Spin

S^2

S**2 before annihilation = 0.9635

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0311 -0.0062 0.0007 1.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
79.8364 -38.1150 -71.2523 -0.8681 0.0000 -0.0001

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