GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p17_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322477
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.477220721 Eh

Spin

S^2

S**2 before annihilation = 2.0188

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9680 -0.0021 0.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
15.6075 -47.2306 -73.4195 0.0001 -0.0032 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -569.477220721 Eh
Zero-point correction 0.138510 Eh
Thermal correction to Energy 0.147759 Eh
Thermal correction to Enthalpy 0.148704 Eh
Thermal correction to Gibbs Free Energy 0.102681 Eh
Sum of electronic and zero-point Energies -569.338710 Eh
Sum of electronic and thermal Energies -569.329461 Eh
Sum of electronic and thermal Enthalpies -569.328517 Eh
Sum of electronic and thermal Free Energies -569.374539 Eh

Spin

S^2

S**2 before annihilation = 2.0188

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9680 -0.0021 0.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
15.6075 -47.2306 -73.4195 0.0002 -0.0032 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -569.630034918 Eh

Energy Value Units
HF -569.6300349 Eh

Spin

S^2

S**2 before annihilation = 2.0174

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9700 -0.0020 0.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
16.3366 -47.5237 -74.0766 0.0002 -0.0030 -0.0098

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