GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p17_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322794
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: -570.172003773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2658 -0.0003 1.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0577 -75.7775 -80.6623 -0.0000 -0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.172003773 Eh
Zero-point correction 0.141058 Eh
Thermal correction to Energy 0.150710 Eh
Thermal correction to Enthalpy 0.151654 Eh
Thermal correction to Gibbs Free Energy 0.106091 Eh
Sum of electronic and zero-point Energies -570.030945 Eh
Sum of electronic and thermal Energies -570.021294 Eh
Sum of electronic and thermal Enthalpies -570.020350 Eh
Sum of electronic and thermal Free Energies -570.065913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2658 -0.0003 1.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0577 -75.7775 -80.6623 -0.0001 -0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.343287726 Eh

Energy Value Units
HF -570.3432877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4227 -0.0004 1.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0175 -77.9894 -83.3130 0.0000 -0.0006 0.0004

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