GENERAL INFO

Title: tsB+C+IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330984
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.561056723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7074 -3.6068 0.0156 5.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5704 -111.3719 -113.6584 -3.9794 -4.0488 1.1639

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