GENERAL INFO

Title: TS(Ap-G)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195352
Program: Gaussian 09 EM64L-G09RevB.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8475 1.4243 -1.4698 10.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0604 -112.8308 -117.7799 -3.9186 6.0288 -1.4559

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8475 1.4243 -1.4698 10.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0604 -112.8308 -117.7799 -3.9186 6.0288 -1.4559

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