GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p214_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322512
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.944604550 Eh

Spin

S^2

S**2 before annihilation = 3.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9686 0.5255 -0.0003 1.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0820 -65.0672 -76.8954 -0.1423 0.0007 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.944604550 Eh
Zero-point correction 0.143364 Eh
Thermal correction to Energy 0.152641 Eh
Thermal correction to Enthalpy 0.153585 Eh
Thermal correction to Gibbs Free Energy 0.107363 Eh
Sum of electronic and zero-point Energies -569.801241 Eh
Sum of electronic and thermal Energies -569.791964 Eh
Sum of electronic and thermal Enthalpies -569.791020 Eh
Sum of electronic and thermal Free Energies -569.837242 Eh

Spin

S^2

S**2 before annihilation = 3.7834

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9686 0.5255 -0.0003 1.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0821 -65.0672 -76.8954 -0.1422 0.0007 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.102895369 Eh

Energy Value Units
HF -570.1028954 Eh

Spin

S^2

S**2 before annihilation = 3.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0088 0.5293 -0.0003 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3571 -66.2280 -78.2898 -0.1768 0.0007 -0.0001

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