GENERAL INFO

Title: A_nitrile_Rh_bound_ylide_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195087
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
1.7349 2.1622 1.4625 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5172 -135.8122 -122.0285 -1.8100 0.7369 -0.4440

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
1.7349 2.1622 1.4625 3.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5172 -135.8123 -122.0285 -1.8100 0.7369 -0.4440

Report data Creative Commons License
This HTML file Creative Commons License