GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p29_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322806
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.177056654 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
-58.7707 -82.5168 -80.5742 7.5974 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.177056654 Eh
Zero-point correction 0.141545 Eh
Thermal correction to Energy 0.151074 Eh
Thermal correction to Enthalpy 0.152019 Eh
Thermal correction to Gibbs Free Energy 0.106503 Eh
Sum of electronic and zero-point Energies -570.035511 Eh
Sum of electronic and thermal Energies -570.025982 Eh
Sum of electronic and thermal Enthalpies -570.025038 Eh
Sum of electronic and thermal Free Energies -570.070553 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
-58.7706 -82.5168 -80.5742 7.5974 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.347827468 Eh

Energy Value Units
HF -570.3478275 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
-59.9702 -85.5571 -83.2022 8.4781 -0.0000 0.0000

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