GENERAL INFO

Title: /cycle XAT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493199
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1
2 2 ( 1 )
0 -2 ( 2 )
-1 1 ( 3 )
-1 1 ( 4 )
0 1 ( 5 )

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

JOB |

Energies

Energy Value Units
SCF Done: -1608.49582610
 Eh

Spin

S^2

S**2 before annihilation = 0.5599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9879 -8.9945 -2.6719 10.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6640 -191.8890 -193.4574 14.5811 16.0709 28.8668

JOB |

Energies

Energy Value Units
SCF Done: -1608.49582610
 Eh
Zero-point correction 0.475793
 Eh
Thermal correction to Energy 0.509222
 Eh
Thermal correction to Enthalpy 0.510166
 Eh
Thermal correction to Gibbs Free Energy 0.404181
 Eh
Sum of electronic and zero-point Energies -1608.020033
 Eh
Sum of electronic and thermal Energies -1607.986604
 Eh
Sum of electronic and thermal Enthalpies -1607.985660
 Eh
Sum of electronic and thermal Free Energies -1608.091645
 Eh

Spin

S^2

S**2 before annihilation = 0.5599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9879 -8.9945 -2.6719 10.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6640 -191.8890 -193.4574 14.5811 16.0709 28.8668

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