GENERAL INFO

Title: A_Rh_bound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194990
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
9.6743 0.1269 -1.4211 9.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5915 -211.7047 -218.4406 -14.3971 -6.6056 -11.5732

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
9.6743 0.1269 -1.4212 9.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5915 -211.7047 -218.4406 -14.3971 -6.6056 -11.5732

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