GENERAL INFO

Title: Post-reactive_complex_–_TS11_(int3)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215781
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C17H37NO5
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: -1101.00632817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6696 -2.7887 1.5247 5.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9903 -141.8535 -150.0769 -3.4324 -0.5389 1.2339

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