GENERAL INFO

Title: /OATS ptBu-pNMe2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42602
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: -1534.99724140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2345 0.3918 -2.2213 6.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6561 -213.3731 -177.9380 7.7497 13.4664 47.7272

JOB |

Energies

Energy Value Units
SCF Done: -1534.99724140 Eh
Zero-point correction 0.539042 Eh
Thermal correction to Energy 0.573125 Eh
Thermal correction to Enthalpy 0.574069 Eh
Thermal correction to Gibbs Free Energy 0.469019 Eh
Sum of electronic and zero-point Energies -1534.458199 Eh
Sum of electronic and thermal Energies -1534.424117 Eh
Sum of electronic and thermal Enthalpies -1534.423173 Eh
Sum of electronic and thermal Free Energies -1534.528223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2345 0.3918 -2.2213 6.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6560 -213.3729 -177.9376 7.7497 13.4664 47.7273

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