GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p29_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322490
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: -569.511518161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0024 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
39.5718 -52.3257 -75.7766 -6.3732 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.511518161 Eh
Zero-point correction 0.139342 Eh
Thermal correction to Energy 0.149332 Eh
Thermal correction to Enthalpy 0.150276 Eh
Thermal correction to Gibbs Free Energy 0.104207 Eh
Sum of electronic and zero-point Energies -569.372176 Eh
Sum of electronic and thermal Energies -569.362187 Eh
Sum of electronic and thermal Enthalpies -569.361242 Eh
Sum of electronic and thermal Free Energies -569.407311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0024 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
39.5718 -52.3257 -75.7766 -6.3732 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.670020204 Eh

Energy Value Units
HF -569.6700202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0024 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
39.5648 -52.4383 -76.2368 -6.5059 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License