GENERAL INFO

Title: CH_free_ylide_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195013
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
-2.3715 -6.9838 0.7211 7.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1201 -86.0774 -75.8173 -1.1455 1.0273 1.3613

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
-2.3715 -6.9838 0.7211 7.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1201 -86.0774 -75.8173 -1.1455 1.0273 1.3613

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