GENERAL INFO

Title: M-TS2_-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197475
Program: Gaussian 09 ES64L-G09RevD.01
Author: Yin, Fangqian
Formula: C15H33CrNP2
Calculation type: Geometry optimization TS
Method(s): UM06L

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylCycloHexane
Eps= 2.024000
Eps(inf)= 2.025214

JOB |

Energies

Energy Value Units
SCF Done: -1415.62088337 Eh

Spin

S^2

S**2 before annihilation = 3.8374

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7247 1.5135 0.6750 1.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4805 -120.8175 -132.9253 -1.9386 1.2101 -1.2866

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