GENERAL INFO

Title: Pre-reactive_complex_–_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215813
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: -867.313340290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7576 0.2061 1.2962 4.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7235 -107.3275 -112.6910 -1.0663 -2.2586 -0.2864

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