GENERAL INFO

Title: D_Rh_bound_rearrangement_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194994
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
4.8422 0.2782 0.4017 4.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0942 -215.3015 -223.4665 -7.8782 4.2949 -0.2968

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
4.8422 0.2782 0.4017 4.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0942 -215.3015 -223.4665 -7.8783 4.2949 -0.2968

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