GENERAL INFO

Title: A_Rh_unbound_rearrangement_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194987
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
-4.3046 0.4164 2.7088 5.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6562 -207.3302 -215.7118 -4.5346 -0.3132 3.7115

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
-4.3046 0.4164 2.7088 5.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6561 -207.3302 -215.7118 -4.5346 -0.3132 3.7115

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