GENERAL INFO

Title: D_free_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194992
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
4.7175 1.2373 -0.2995 4.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5013 -106.4675 -107.5936 -3.0628 -1.9952 0.3272

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
4.7175 1.2373 -0.2995 4.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5015 -106.4675 -107.5937 -3.0628 -1.9952 0.3272

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