GENERAL INFO

Title: Post-reactive_complex_–_TS7_(int4)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215793
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: -867.300260054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4397 -0.0210 -2.6875 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5173 -112.8638 -122.9302 0.6486 -6.0933 -1.4109

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