GENERAL INFO

Title: JK_free_ylide_rearrangement_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195000
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
-1.9189 1.1232 0.8328 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8055 -134.5461 -130.9263 1.9488 4.1249 2.1968

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
-1.9188 1.1232 0.8329 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8055 -134.5462 -130.9263 1.9488 4.1249 2.1968

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