GENERAL INFO

Title: /Fukui_indices_ benzyl_13-CN2_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330633
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C8H4N2
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: -416.598772597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 6.2811 0.0000 6.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3306 -51.7711 -57.7217 0.0009 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -416.598772597 Eh
Zero-point correction 0.098845 Eh
Thermal correction to Energy 0.106685 Eh
Thermal correction to Enthalpy 0.107629 Eh
Thermal correction to Gibbs Free Energy 0.065811 Eh
Sum of electronic and zero-point Energies -416.499927 Eh
Sum of electronic and thermal Energies -416.492088 Eh
Sum of electronic and thermal Enthalpies -416.491143 Eh
Sum of electronic and thermal Free Energies -416.532962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 6.2811 0.0000 6.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3305 -51.7711 -57.7217 0.0009 -0.0001 0.0000

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