GENERAL INFO

Title: JK_free_ylide_rearrangement_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194998
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
0.0224 1.4691 2.6123 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9069 -126.2713 -136.2301 -0.2360 0.3880 -4.5247

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
0.0224 1.4691 2.6123 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9070 -126.2713 -136.2301 -0.2359 0.3880 -4.5247

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