GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p21_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322812
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: -570.279361619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2702 1.6153 0.0001 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3929 -79.0090 -80.3766 5.1010 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.279361619 Eh
Zero-point correction 0.145135 Eh
Thermal correction to Energy 0.154347 Eh
Thermal correction to Enthalpy 0.155291 Eh
Thermal correction to Gibbs Free Energy 0.110585 Eh
Sum of electronic and zero-point Energies -570.134227 Eh
Sum of electronic and thermal Energies -570.125014 Eh
Sum of electronic and thermal Enthalpies -570.124070 Eh
Sum of electronic and thermal Free Energies -570.168776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2701 1.6153 0.0001 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3929 -79.0090 -80.3766 5.1010 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.451566859 Eh

Energy Value Units
HF -570.4515669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4029 1.7777 0.0001 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3370 -81.6475 -82.9442 5.8370 0.0000 0.0001

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