GENERAL INFO

Title: W_Rh_unbound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195009
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
0.3081 -2.7471 1.0704 2.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8047 -241.0186 -250.3747 8.3860 7.2320 7.7129

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
0.3081 -2.7471 1.0704 2.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8048 -241.0186 -250.3748 8.3860 7.2320 7.7129

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