GENERAL INFO

Title: JK_Rh_bound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195002
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
6.5767 -0.4729 0.4905 6.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1563 -238.7359 -244.2282 -17.7557 -5.9861 2.4585

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
6.5767 -0.4729 0.4905 6.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1562 -238.7360 -244.2282 -17.7557 -5.9861 2.4584

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