GENERAL INFO

Title: JK_Rh_unbound_rearrangement_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195003
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
2.0856 -2.6474 -1.0957 3.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6731 -238.1629 -246.3181 -11.3479 12.3318 -6.9789

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
2.0856 -2.6474 -1.0956 3.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.6731 -238.1629 -246.3181 -11.3480 12.3318 -6.9789

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