GENERAL INFO

Title: Transition_state_–_TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215794
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C13H27NO4
Calculation type: Geometry optimization TS
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: -867.275100057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8160 -2.4835 -5.6694 6.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5912 -113.1219 -124.5663 -5.5758 -12.6313 -5.0562

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