GENERAL INFO

Title: Transition_state_–_TS9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215788
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C16H36N2O4
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.77449978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5556 5.1416 -3.8895 7.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3973 -128.4005 -145.0509 3.5158 3.8236 -0.2160

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