GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p26_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322484
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: -569.512449715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5998 -0.0000 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
39.8212 -52.7734 -75.7668 -0.0000 0.0101 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.512449715 Eh
Zero-point correction 0.139450 Eh
Thermal correction to Energy 0.149411 Eh
Thermal correction to Enthalpy 0.150355 Eh
Thermal correction to Gibbs Free Energy 0.104347 Eh
Sum of electronic and zero-point Energies -569.372999 Eh
Sum of electronic and thermal Energies -569.363039 Eh
Sum of electronic and thermal Enthalpies -569.362094 Eh
Sum of electronic and thermal Free Energies -569.408102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5998 -0.0000 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
39.8211 -52.7734 -75.7668 0.0000 0.0100 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.670905282 Eh

Energy Value Units
HF -569.6709053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6644 -0.0000 0.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
39.8238 -52.8838 -76.2268 -0.0000 0.0103 0.0000

Report data Creative Commons License
This HTML file Creative Commons License