GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p214_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322493
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: -569.536745738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9587 -0.1394 -0.0003 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
35.5876 -53.4522 -72.8421 -0.4568 -0.0014 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -569.536745738 Eh
Zero-point correction 0.143621 Eh
Thermal correction to Energy 0.153137 Eh
Thermal correction to Enthalpy 0.154081 Eh
Thermal correction to Gibbs Free Energy 0.108609 Eh
Sum of electronic and zero-point Energies -569.393124 Eh
Sum of electronic and thermal Energies -569.383609 Eh
Sum of electronic and thermal Enthalpies -569.382665 Eh
Sum of electronic and thermal Free Energies -569.428137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9587 -0.1394 -0.0003 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
35.5876 -53.4522 -72.8421 -0.4568 -0.0014 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -569.691869409 Eh

Energy Value Units
HF -569.6918694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 -0.1369 -0.0003 1.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
36.0752 -53.7162 -73.4691 -0.2803 -0.0015 0.0005

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