GENERAL INFO

Title: /cycle RE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493213
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: -1608.57691788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3399 -7.1994 3.3985 9.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0687 -172.8370 -180.4781 29.4307 -15.3324 -7.3035

JOB |

Energies

Energy Value Units
SCF Done: -1608.57691788 Eh
Zero-point correction 0.478524 Eh
Thermal correction to Energy 0.510842 Eh
Thermal correction to Enthalpy 0.511786 Eh
Thermal correction to Gibbs Free Energy 0.410490 Eh
Sum of electronic and zero-point Energies -1608.098394 Eh
Sum of electronic and thermal Energies -1608.066076 Eh
Sum of electronic and thermal Enthalpies -1608.065132 Eh
Sum of electronic and thermal Free Energies -1608.166428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3399 -7.1994 3.3985 9.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0687 -172.8368 -180.4780 29.4306 -15.3324 -7.3035

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