GENERAL INFO

Title: CH_Rh_bound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195016
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
9.4146 4.2187 2.2287 10.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0805 -176.9457 -204.6078 -0.3079 17.2688 -1.4790

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
9.4146 4.2187 2.2287 10.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0805 -176.9457 -204.6078 -0.3079 17.2688 -1.4791

Report data Creative Commons License
This HTML file Creative Commons License