GENERAL INFO

Title: TS2_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 38 H 44 N 1 O 2 Si 1
Calculation type: Geometry optimization TS
Method(s): ONIOM M062X UFF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1 1 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -983.258099066 Eh
low model 0.183799576507 Eh
high model -983.258099066310 Eh
low real 0.256689332148 Eh
Oniom : Extrapolated energy -983.185209310669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1982 7.4121 -15.2494 17.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8629 -108.8137 -59.0742 -7.7853 -8.5639 -33.7457

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