GENERAL INFO

Title: A_nitrile_Rh_unbound_ylide_TSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195083
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
-7.6255 -0.4639 0.3529 7.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0669 -192.2185 -208.5355 -0.7272 -15.0977 1.2872

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
-7.6255 -0.4639 0.3529 7.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0669 -192.2185 -208.5356 -0.7271 -15.0977 1.2872

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