GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p21_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322495
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.513076972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2830 2.1850 -0.0004 2.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
27.5863 -52.9546 -73.1973 6.4527 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.513076972 Eh
Zero-point correction 0.142430 Eh
Thermal correction to Energy 0.152151 Eh
Thermal correction to Enthalpy 0.153095 Eh
Thermal correction to Gibbs Free Energy 0.107411 Eh
Sum of electronic and zero-point Energies -569.370647 Eh
Sum of electronic and thermal Energies -569.360926 Eh
Sum of electronic and thermal Enthalpies -569.359982 Eh
Sum of electronic and thermal Free Energies -569.405666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2831 2.1851 -0.0004 2.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
27.5864 -52.9546 -73.1973 6.4526 -0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.668524657 Eh

Energy Value Units
HF -569.6685247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3133 2.1970 -0.0003 2.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
28.2307 -53.3619 -73.8856 6.5097 -0.0001 -0.0000

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