GENERAL INFO

Title: Pre-reactive_complex_–_TS8_(int4)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215792
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: -867.297802925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5104 -4.1854 3.6100 5.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8025 -117.2782 -117.6651 -1.2553 1.3205 5.1412

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