GENERAL INFO

Title: Transition_state_–_TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215797
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: -867.234847344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2883 3.0236 0.7952 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1324 -118.0140 -116.4175 -8.6241 -0.7360 -3.7038

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