GENERAL INFO

Title: JK_Rh_unbound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195004
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
5.4438 -3.2364 0.1375 6.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8221 -239.5973 -245.3711 -14.9415 16.3172 -3.7352

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
5.4438 -3.2364 0.1375 6.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8221 -239.5973 -245.3711 -14.9415 16.3172 -3.7352

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