GENERAL INFO

Title: /OATS pNMe2-mtBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42632
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C30H31CuIN3
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: -1534.99761737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4808 -3.1123 -3.8641 8.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8042 -208.3911 -190.9334 4.5814 17.2815 25.4348

JOB |

Energies

Energy Value Units
SCF Done: -1534.99761737 Eh
Zero-point correction 0.539237 Eh
Thermal correction to Energy 0.573236 Eh
Thermal correction to Enthalpy 0.574180 Eh
Thermal correction to Gibbs Free Energy 0.468835 Eh
Sum of electronic and zero-point Energies -1534.458380 Eh
Sum of electronic and thermal Energies -1534.424381 Eh
Sum of electronic and thermal Enthalpies -1534.423437 Eh
Sum of electronic and thermal Free Energies -1534.528782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4808 -3.1123 -3.8641 8.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8042 -208.3911 -190.9334 4.5814 17.2815 25.4348

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