GENERAL INFO

Title: /cycle SN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493206
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C30H25BrCuN3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1608.55239786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1672 -5.1227 3.3797 14.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4312 -203.4806 -233.8942 32.6451 9.5078 -27.4779

JOB |

Energies

Energy Value Units
SCF Done: -1608.55239786 Eh
Zero-point correction 0.476888 Eh
Thermal correction to Energy 0.509882 Eh
Thermal correction to Enthalpy 0.510826 Eh
Thermal correction to Gibbs Free Energy 0.408486 Eh
Sum of electronic and zero-point Energies -1608.075510 Eh
Sum of electronic and thermal Energies -1608.042516 Eh
Sum of electronic and thermal Enthalpies -1608.041571 Eh
Sum of electronic and thermal Free Energies -1608.143912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1672 -5.1227 3.3798 14.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.4312 -203.4805 -233.8942 32.6451 9.5079 -27.4779

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