GENERAL INFO

Title: TSS_BtoD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215520
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: -587.495678235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9561 3.4437 -0.4752 3.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3541 -76.1090 -88.1594 -2.4680 0.3210 -1.6059

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