GENERAL INFO

Title: W_Rh_ylide_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195011
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
1.5934 -1.1665 0.1254 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7114 -247.0695 -247.4363 7.2896 10.6241 -0.6593

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
1.5934 -1.1665 0.1254 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.7115 -247.0695 -247.4364 7.2896 10.6241 -0.6593

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