GENERAL INFO

Title: W_prop_Rh_unbound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195092
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
0.8463 -3.0665 0.6714 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7496 -247.3961 -236.1273 -7.7762 7.9501 -5.0334

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
0.8463 -3.0665 0.6714 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7496 -247.3961 -236.1273 -7.7762 7.9502 -5.0335

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