GENERAL INFO

Title: /OATS mNMe2-pMe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42703
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C27H25CuIN3
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: -1417.04859592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3679 -4.2427 -4.1623 9.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8222 -184.9352 -180.4309 18.7053 1.3579 26.7642

JOB |

Energies

Energy Value Units
SCF Done: -1417.04859592 Eh
Zero-point correction 0.453626 Eh
Thermal correction to Energy 0.483935 Eh
Thermal correction to Enthalpy 0.484879 Eh
Thermal correction to Gibbs Free Energy 0.388280 Eh
Sum of electronic and zero-point Energies -1416.594969 Eh
Sum of electronic and thermal Energies -1416.564661 Eh
Sum of electronic and thermal Enthalpies -1416.563717 Eh
Sum of electronic and thermal Free Energies -1416.660316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3679 -4.2427 -4.1623 9.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8222 -184.9351 -180.4309 18.7053 1.3579 26.7643

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