GENERAL INFO

Title: Figure6_TS15_CH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314177
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C15H12CrO5
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: -2000.34554204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6818 1.1799 -0.2395 4.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7942 -125.1055 -132.5191 3.3189 2.5680 -0.3177

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