GENERAL INFO

Title: W_free_ylide_rearrangement_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195005
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
-3.5785 1.4408 2.3448 4.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5841 -127.2378 -135.3015 2.1425 2.7178 -2.7649

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
-3.5785 1.4408 2.3448 4.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5841 -127.2377 -135.3015 2.1426 2.7179 -2.7648

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