GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p18_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322757
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: -569.515981763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
34.3070 -46.3377 -75.9517 -2.5458 0.0056 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -569.515981763 Eh
Zero-point correction 0.137276 Eh
Thermal correction to Energy 0.148051 Eh
Thermal correction to Enthalpy 0.148995 Eh
Thermal correction to Gibbs Free Energy 0.100902 Eh
Sum of electronic and zero-point Energies -569.378706 Eh
Sum of electronic and thermal Energies -569.367931 Eh
Sum of electronic and thermal Enthalpies -569.366987 Eh
Sum of electronic and thermal Free Energies -569.415080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
34.3070 -46.3377 -75.9517 -2.5459 0.0056 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -569.674313646 Eh

Energy Value Units
HF -569.6743136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
34.5424 -46.8616 -76.4606 -2.5748 0.0047 0.0169

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