GENERAL INFO

Title: TS-6a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198044
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0941 -0.3247 17.4366 17.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.7288 -477.0670 -471.0375 7.0520 -0.4139 -9.1508

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1396 -0.0757 17.6802 17.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.0859 -474.0849 -471.6623 6.3570 0.7125 -6.7980

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