GENERAL INFO

Title: TSS_EtoG
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215513
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H27
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -587.488033212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9084 -2.6510 0.0582 4.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5616 -78.8108 -87.9347 -5.0710 0.1704 -0.4857

Report data Creative Commons License
This HTML file Creative Commons License