GENERAL INFO

Title: W_free_ylide_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195007
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
0.0345 0.6157 1.0985 1.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5721 -130.1031 -131.8326 -1.9024 -2.7005 -1.5275

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
0.0345 0.6157 1.0985 1.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5722 -130.1032 -131.8326 -1.9025 -2.7006 -1.5275

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