GENERAL INFO

Title: /cycle LSN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493204
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1608.56586092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3272 -12.6620 -0.2305 16.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8363 -232.4376 -194.5433 70.6208 40.9362 -37.2289

JOB |

Energies

Energy Value Units
SCF Done: -1608.56586092 Eh
Zero-point correction 0.476035 Eh
Thermal correction to Energy 0.509281 Eh
Thermal correction to Enthalpy 0.510225 Eh
Thermal correction to Gibbs Free Energy 0.406366 Eh
Sum of electronic and zero-point Energies -1608.089826 Eh
Sum of electronic and thermal Energies -1608.056580 Eh
Sum of electronic and thermal Enthalpies -1608.055635 Eh
Sum of electronic and thermal Free Energies -1608.159495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3272 -12.6620 -0.2306 16.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8362 -232.4376 -194.5432 70.6207 40.9364 -37.2289

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