GENERAL INFO

Title: Pre-reactive_complex_–_TS7_(int3)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215795
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: -867.320823658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0985 -1.5749 -3.3804 3.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4320 -113.1500 -122.6449 -8.7140 -9.3099 -4.8017

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