GENERAL INFO

Title: Post-reactive_complex_–_TS4_(int1)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215802
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: -867.327108556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8869 0.5575 0.8269 2.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8761 -115.3979 -116.8052 -1.4026 5.0238 -4.7399

Report data Creative Commons License
This HTML file Creative Commons License