GENERAL INFO

Title: W_Rh_bound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195010
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
-3.7552 -0.2129 2.3751 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2213 -239.8610 -259.9467 5.9811 6.1717 0.2509

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
-3.7552 -0.2129 2.3750 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2213 -239.8610 -259.9468 5.9811 6.1717 0.2510

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