GENERAL INFO

Title: /cycle/DMF SN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493191
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1608.57686203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.9457 -9.5962 -0.0749 22.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.1685 -215.2802 -216.6012 71.8953 48.9482 -50.5456

JOB |

Energies

Energy Value Units
SCF Done: -1608.57686203 Eh
Zero-point correction 0.475715 Eh
Thermal correction to Energy 0.509049 Eh
Thermal correction to Enthalpy 0.509994 Eh
Thermal correction to Gibbs Free Energy 0.406021 Eh
Sum of electronic and zero-point Energies -1608.101147 Eh
Sum of electronic and thermal Energies -1608.067813 Eh
Sum of electronic and thermal Enthalpies -1608.066868 Eh
Sum of electronic and thermal Free Energies -1608.170841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.9457 -9.5962 -0.0749 22.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.1685 -215.2802 -216.6012 71.8953 48.9481 -50.5457

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