GENERAL INFO

Title: Pre-reactive_complex_–_TS10_(int2’)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215786
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C16H36N2O4
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: -1041.81127498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1646 1.4172 -2.1369 2.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6660 -129.8276 -140.6520 -1.1490 -1.1747 -2.5093

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