GENERAL INFO

Title: AA_Rh_unbound_rearrangement_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194980
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
2.3585 -2.1591 -0.4229 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3111 -226.4576 -237.6697 -19.1719 10.9964 3.9852

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
2.3585 -2.1591 -0.4229 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3112 -226.4576 -237.6697 -19.1720 10.9964 3.9852

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