GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p214_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322513
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: -569.963960388 Eh

Spin

S^2

S**2 before annihilation = 0.7641

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6249 0.0804 0.0006 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8815 -64.2388 -78.0634 -1.8166 0.0023 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -569.963960388 Eh
Zero-point correction 0.140497 Eh
Thermal correction to Energy 0.149890 Eh
Thermal correction to Enthalpy 0.150834 Eh
Thermal correction to Gibbs Free Energy 0.105129 Eh
Sum of electronic and zero-point Energies -569.823463 Eh
Sum of electronic and thermal Energies -569.814071 Eh
Sum of electronic and thermal Enthalpies -569.813126 Eh
Sum of electronic and thermal Free Energies -569.858832 Eh

Spin

S^2

S**2 before annihilation = 0.7641

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6249 0.0804 0.0006 3.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8815 -64.2388 -78.0634 -1.8167 0.0023 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -570.124889685 Eh

Energy Value Units
HF -570.1248897 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7580 0.0427 0.0005 3.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8705 -65.2309 -79.3857 -1.9354 0.0024 -0.0022

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