GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p29_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322526
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.235374901 Eh

Spin

S^2

S**2 before annihilation = 2.0181

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4188 -81.4460 -80.6195 3.4048 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.235374901 Eh
Zero-point correction 0.144162 Eh
Thermal correction to Energy 0.153284 Eh
Thermal correction to Enthalpy 0.154228 Eh
Thermal correction to Gibbs Free Energy 0.108560 Eh
Sum of electronic and zero-point Energies -570.091213 Eh
Sum of electronic and thermal Energies -570.082091 Eh
Sum of electronic and thermal Enthalpies -570.081147 Eh
Sum of electronic and thermal Free Energies -570.126815 Eh

Spin

S^2

S**2 before annihilation = 2.0181

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4188 -81.4460 -80.6195 3.4048 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.404255921 Eh

Energy Value Units
HF -570.4042559 Eh

Spin

S^2

S**2 before annihilation = 2.0173

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4356 -84.2177 -83.1510 3.6942 0.0001 -0.0001

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