GENERAL INFO

Title: A_Rh_bound_rearrangement_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194986
Program: Gaussian 09 EM64L-G09RevB.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2651 -1.8994 -1.3526 4.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5755 -209.4080 -212.3870 -14.3468 -0.0255 -7.7114

JOB |

Energies


Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2651 -1.8994 -1.3526 4.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5756 -209.4079 -212.3870 -14.3468 -0.0254 -7.7114

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