GENERAL INFO

Title: CH_Rh_bound_rearrangement_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195014
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
9.1955 4.2056 2.6404 10.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3403 -173.0995 -199.8568 1.2349 14.6629 0.4886

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
9.1955 4.2056 2.6405 10.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3403 -173.0996 -199.8568 1.2349 14.6630 0.4886

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