GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p21_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322475
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.859691928 Eh

Spin

S^2

S**2 before annihilation = 3.8045

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4727 2.3510 0.0028 2.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
70.5076 -38.8361 -70.8721 6.8636 0.0077 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -568.859691928 Eh
Zero-point correction 0.136851 Eh
Thermal correction to Energy 0.147493 Eh
Thermal correction to Enthalpy 0.148438 Eh
Thermal correction to Gibbs Free Energy 0.099347 Eh
Sum of electronic and zero-point Energies -568.722841 Eh
Sum of electronic and thermal Energies -568.712199 Eh
Sum of electronic and thermal Enthalpies -568.711254 Eh
Sum of electronic and thermal Free Energies -568.760345 Eh

Spin

S^2

S**2 before annihilation = 3.8045

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4727 2.3510 0.0028 2.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
70.5076 -38.8361 -70.8721 6.8636 0.0077 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -569.013568038 Eh

Energy Value Units
HF -569.013568 Eh

Spin

S^2

S**2 before annihilation = 3.8051

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4761 2.3083 0.0026 2.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
71.4426 -38.3608 -70.9098 6.6973 0.0077 -0.0061

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