GENERAL INFO

Title: A_nitrile_unbound_ylide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195084
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
-9.2011 -1.2591 1.3413 9.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6649 -195.2034 -211.2473 0.1005 -17.6474 1.0096

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
-9.2011 -1.2591 1.3413 9.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6649 -195.2034 -211.2473 0.1006 -17.6474 1.0097

Report data Creative Commons License
This HTML file Creative Commons License