GENERAL INFO

Title: A_nitrile_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195085
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
-5.0743 -1.4508 0.9291 5.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0989 -196.6549 -205.2855 -4.4456 -7.2369 2.5778

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
-5.0743 -1.4508 0.9291 5.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0989 -196.6549 -205.2855 -4.4456 -7.2369 2.5778

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