GENERAL INFO

Title: TS1b-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/286
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 37 H 46 Al 1 Br 1 N 1 O 4
Calculation type: Single point Structure
Method(s): RB97D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1808.19975652 Eh

Energy Value Units
HF -1808.1997565 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3486 0.7295 -21.3889 22.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.6620 -301.2543 -386.6289 -13.2807 -50.4770 -3.2060

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