GENERAL INFO

Title: TSS_AtoB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215525
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: -587.475692948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9597 1.4623 -0.3547 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2172 -80.4693 -85.9543 -3.0452 -0.5478 0.0368

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