GENERAL INFO

Title: /OATS pNMe2-pNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42630
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H24CuIN4
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: -1433.08534180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2228 -0.0402 -2.5312 6.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4497 -173.6201 -165.2778 4.1622 18.4143 37.5702

JOB |

Energies

Energy Value Units
SCF Done: -1433.08534180 Eh
Zero-point correction 0.442545 Eh
Thermal correction to Energy 0.472558 Eh
Thermal correction to Enthalpy 0.473502 Eh
Thermal correction to Gibbs Free Energy 0.376888 Eh
Sum of electronic and zero-point Energies -1432.642797 Eh
Sum of electronic and thermal Energies -1432.612784 Eh
Sum of electronic and thermal Enthalpies -1432.611840 Eh
Sum of electronic and thermal Free Energies -1432.708453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2228 -0.0402 -2.5312 6.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4497 -173.6202 -165.2778 4.1623 18.4143 37.5703

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