GENERAL INFO

Title: /cycle CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493209
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: -1608.55377657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7630 -3.4900 4.7240 6.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9400 -177.2732 -237.1566 -5.5073 -13.2160 -17.8061

JOB |

Energies

Energy Value Units
SCF Done: -1608.55377657 Eh
Zero-point correction 0.476045 Eh
Thermal correction to Energy 0.509006 Eh
Thermal correction to Enthalpy 0.509950 Eh
Thermal correction to Gibbs Free Energy 0.407544 Eh
Sum of electronic and zero-point Energies -1608.077732 Eh
Sum of electronic and thermal Energies -1608.044771 Eh
Sum of electronic and thermal Enthalpies -1608.043826 Eh
Sum of electronic and thermal Free Energies -1608.146232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7630 -3.4900 4.7239 6.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9399 -177.2733 -237.1566 -5.5074 -13.2159 -17.8060

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