GENERAL INFO

Title: W_rearrangement_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195008
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
-2.7745 1.6125 -0.1015 3.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5104 -243.4821 -246.4573 15.4156 15.2305 -2.6089

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
-2.7745 1.6125 -0.1015 3.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5104 -243.4821 -246.4573 15.4156 15.2304 -2.6089

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