GENERAL INFO

Title: Pre-reactive_complex_–_TS9_(int2)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215789
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: -1041.81598258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6963 1.9619 0.3188 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4853 -135.1932 -139.6605 2.6071 -0.4697 1.0347

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