GENERAL INFO

Title: /Fukui_indices_ py_3-CN_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330624
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C6H4N2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -340.421004102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 3.1318 0.0000 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1952 -41.5259 -46.7676 -6.5033 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -340.421004102 Eh
Zero-point correction 0.088585 Eh
Thermal correction to Energy 0.094534 Eh
Thermal correction to Enthalpy 0.095478 Eh
Thermal correction to Gibbs Free Energy 0.058380 Eh
Sum of electronic and zero-point Energies -340.332419 Eh
Sum of electronic and thermal Energies -340.326470 Eh
Sum of electronic and thermal Enthalpies -340.325526 Eh
Sum of electronic and thermal Free Energies -340.362624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 3.1318 0.0000 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1952 -41.5259 -46.7676 -6.5033 -0.0000 0.0000

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