GENERAL INFO

Title: /Ph_Bpin/PhI OATS_PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43020
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H18CuIN2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1243.75218454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3882 -0.6466 -6.2399 9.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0098 -169.4001 -161.2115 -0.8051 17.2539 33.1308

JOB |

Energies

Energy Value Units
SCF Done: -1243.75218454 Eh
Zero-point correction 0.352414 Eh
Thermal correction to Energy 0.376641 Eh
Thermal correction to Enthalpy 0.377585 Eh
Thermal correction to Gibbs Free Energy 0.294175 Eh
Sum of electronic and zero-point Energies -1243.399770 Eh
Sum of electronic and thermal Energies -1243.375543 Eh
Sum of electronic and thermal Enthalpies -1243.374599 Eh
Sum of electronic and thermal Free Energies -1243.458009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3882 -0.6466 -6.2399 9.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0098 -169.4001 -161.2116 -0.8051 17.2539 33.1308

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