GENERAL INFO

Title: /cycle/large_basis RRS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493218
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
Calculation type: Geometry optimization TS
Method(s): UB3LYP - 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: -1608.57298113 Eh

Spin

S^2

S**2 before annihilation = 0.2993

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 -14.3834 -5.1780 15.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0438 -159.3749 -234.5034 15.1109 20.1131 20.7756

JOB |

Energies

Energy Value Units
SCF Done: -1608.57298121 Eh
Zero-point correction 0.477591 Eh
Thermal correction to Energy 0.510202 Eh
Thermal correction to Enthalpy 0.511146 Eh
Thermal correction to Gibbs Free Energy 0.410218 Eh
Sum of electronic and zero-point Energies -1608.095390 Eh
Sum of electronic and thermal Energies -1608.062779 Eh
Sum of electronic and thermal Enthalpies -1608.061835 Eh
Sum of electronic and thermal Free Energies -1608.162763 Eh

Spin

S^2

S**2 before annihilation = 0.2997

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6195 -14.3838 -5.1778 15.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0407 -159.3717 -234.5033 15.1133 20.1130 20.7768

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