GENERAL INFO

Title: JK_free_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194999
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
-3.9796 -1.0290 1.0477 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4987 -135.5998 -128.4943 1.9805 4.9193 1.2518

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
-3.9796 -1.0290 1.0477 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4988 -135.6000 -128.4943 1.9805 4.9193 1.2517

Report data Creative Commons License
This HTML file Creative Commons License