GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p213_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322491
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: -569.468757269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9488 0.0000 0.8452 4.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
35.9822 -53.1858 -75.0333 -0.0000 -2.3988 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.468757269 Eh
Zero-point correction 0.138702 Eh
Thermal correction to Energy 0.149160 Eh
Thermal correction to Enthalpy 0.150104 Eh
Thermal correction to Gibbs Free Energy 0.103004 Eh
Sum of electronic and zero-point Energies -569.330055 Eh
Sum of electronic and thermal Energies -569.319597 Eh
Sum of electronic and thermal Enthalpies -569.318653 Eh
Sum of electronic and thermal Free Energies -569.365754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9489 0.0000 0.8452 4.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
35.9822 -53.1858 -75.0333 -0.0000 -2.3988 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.626819422 Eh

Energy Value Units
HF -569.6268194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0530 0.0000 0.8064 4.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
36.1458 -53.2705 -75.5382 -0.0000 -2.3924 -0.0000

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