GENERAL INFO

Title: /TA_TT_energy_study Bach_iPr_TA_TS1_CBr3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216516
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C21H25Br3O10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -9500.95671670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3148 5.7011 3.9389 6.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3523 -246.5609 -257.6195 -17.2872 10.0641 5.9772

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