GENERAL INFO

Title: Pre-reactive_complex_–_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215807
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C13H27NO4
Calculation type: Geometry optimization Minimum
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: -867.308117418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6979 -1.1730 0.8230 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9473 -112.3897 -113.8960 -6.3281 1.5533 0.1264

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