GENERAL INFO

Title: W_prop_free_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195089
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
1.7349 2.1622 1.4625 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5172 -135.8122 -122.0285 -1.8100 0.7369 -0.4440

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
1.7349 2.1622 1.4625 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5172 -135.8123 -122.0285 -1.8100 0.7369 -0.4440

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