GENERAL INFO

Title: Transition_state_–_TS10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215785
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: -1041.77693742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 4.6475 2.5459 5.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5779 -125.0676 -144.2267 5.8283 -0.8653 0.2375

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