GENERAL INFO

Title: /Cyclopentadiene_dimerization TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480600
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H12
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -388.222386937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.2131 0.0047 0.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5207 -57.1647 -58.2696 -0.0059 -2.3017 0.0015

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