GENERAL INFO

Title: /cycle RST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493211
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1608.56062781 Eh
Zero-point correction 0.476248 Eh
Thermal correction to Energy 0.509025 Eh
Thermal correction to Enthalpy 0.509969 Eh
Thermal correction to Gibbs Free Energy 0.407783 Eh
Sum of electronic and zero-point Energies -1608.084380 Eh
Sum of electronic and thermal Energies -1608.051603 Eh
Sum of electronic and thermal Enthalpies -1608.050659 Eh
Sum of electronic and thermal Free Energies -1608.152845 Eh

Spin

S^2

S**2 before annihilation = 2.0304

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9671 -18.6628 -1.2093 18.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7025 -159.6621 -239.8258 17.5968 5.8355 22.3824

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