GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p29_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322786
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: -569.953799703 Eh

Spin

S^2

S**2 before annihilation = 1.1034

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0510 -65.8411 -78.0633 1.0183 -0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.953799703 Eh
Zero-point correction 0.140882 Eh
Thermal correction to Energy 0.150766 Eh
Thermal correction to Enthalpy 0.151711 Eh
Thermal correction to Gibbs Free Energy 0.105003 Eh
Sum of electronic and zero-point Energies -569.812918 Eh
Sum of electronic and thermal Energies -569.803033 Eh
Sum of electronic and thermal Enthalpies -569.802089 Eh
Sum of electronic and thermal Free Energies -569.848797 Eh

Spin

S^2

S**2 before annihilation = 1.1034

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0510 -65.8411 -78.0633 1.0183 -0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.114151027 Eh

Energy Value Units
HF -570.114151 Eh

Spin

S^2

S**2 before annihilation = 1.0984

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5212 -66.7912 -79.3516 0.9972 -0.0000 0.0002

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