GENERAL INFO

Title: DCM_TSN2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C42H51BCuN9O
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3

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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2421.79589091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6420 -1.5806 -6.6925 6.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.7703 -315.7960 -298.4581 2.6576 7.8680 4.3075

JOB |

Energies

Energy Value Units
SCF Done: -2421.79589091 Eh


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