GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p114_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322501
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.937455468 Eh

Spin

S^2

S**2 before annihilation = 1.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 0.0000 -0.0012 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4762 -61.5301 -76.9511 0.0000 0.0024 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.937455468 Eh
Zero-point correction 0.141873 Eh
Thermal correction to Energy 0.151883 Eh
Thermal correction to Enthalpy 0.152827 Eh
Thermal correction to Gibbs Free Energy 0.104262 Eh
Sum of electronic and zero-point Energies -569.795582 Eh
Sum of electronic and thermal Energies -569.785573 Eh
Sum of electronic and thermal Enthalpies -569.784629 Eh
Sum of electronic and thermal Free Energies -569.833194 Eh

Spin

S^2

S**2 before annihilation = 1.7814

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 0.0000 -0.0012 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4762 -61.5301 -76.9511 0.0000 0.0024 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.095469039 Eh

Energy Value Units
HF -570.095469 Eh

Spin

S^2

S**2 before annihilation = 1.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6802 0.0000 -0.0012 2.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9593 -62.5056 -78.3489 0.0000 0.0023 -0.0001

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