GENERAL INFO

Title: Transition_state_–_TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215800
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C13H27NO4
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: -867.253321669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8900 1.8847 3.5363 4.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0633 -110.7262 -119.3000 -5.0935 1.3591 -1.6140

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