GENERAL INFO

Title: cat4_TS4antireB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20005
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C42H40N4O7S
Calculation type: Geometry optimization TS
Method(s): RB97D

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2766.58923183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5944 3.0396 2.0577 5.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.7532 -317.5776 -327.0746 13.0132 3.7151 19.0711

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