GENERAL INFO

Title: /OATS pNMe2-mCF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42633
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H22CuF3IN3
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: -1714.76702625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3740 -4.2281 -5.2573 8.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8911 -209.2350 -189.1419 15.3986 17.7351 15.0653

JOB |

Energies

Energy Value Units
SCF Done: -1714.76702625 Eh
Zero-point correction 0.430890 Eh
Thermal correction to Energy 0.462930 Eh
Thermal correction to Enthalpy 0.463874 Eh
Thermal correction to Gibbs Free Energy 0.362146 Eh
Sum of electronic and zero-point Energies -1714.336136 Eh
Sum of electronic and thermal Energies -1714.304096 Eh
Sum of electronic and thermal Enthalpies -1714.303152 Eh
Sum of electronic and thermal Free Energies -1714.404880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3740 -4.2281 -5.2573 8.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8914 -209.2350 -189.1420 15.3986 17.7351 15.0652

Report data Creative Commons License
This HTML file Creative Commons License