GENERAL INFO

Title: JK_Rh_unbound_rearrangement_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195001
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
-1.3557 -1.2513 -0.3394 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9648 -238.6629 -243.0533 -10.3409 16.2798 1.0244

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
-1.3557 -1.2514 -0.3394 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9648 -238.6629 -243.0533 -10.3410 16.2799 1.0244

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