GENERAL INFO

Title: Transition_state_–_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215809
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: -867.282800872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6452 1.2167 2.0582 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7599 -109.8050 -120.8183 6.5704 -11.5185 4.5092

Report data Creative Commons License
This HTML file Creative Commons License