GENERAL INFO

Title: W_prop_Rh_bound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195090
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
-4.6144 -0.7289 -0.7433 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6950 -236.1722 -240.7318 -3.3047 -0.1032 4.2522

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
-4.6144 -0.7289 -0.7433 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6951 -236.1722 -240.7318 -3.3047 -0.1032 4.2522

Report data Creative Commons License
This HTML file Creative Commons License