GENERAL INFO

Title: AA_Rh_bound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194981
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
-6.3766 -0.1198 -0.4383 6.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8586 -231.9462 -241.6200 19.2386 9.9820 -10.3717

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
-6.3766 -0.1198 -0.4382 6.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8586 -231.9462 -241.6200 19.2386 9.9820 -10.3717

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