GENERAL INFO

Title: D_Rh_bound_rearrangement_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194995
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
3.1679 -1.7522 0.1704 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9872 -216.6400 -219.3612 -11.1971 1.0058 -0.2616

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
3.1679 -1.7522 0.1704 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9872 -216.6398 -219.3611 -11.1971 1.0058 -0.2616

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