GENERAL INFO

Title: cat8_TS4antireB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19984
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C38H39N3O4
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: -1935.39128569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4829 3.5805 -2.9887 4.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2564 -248.8140 -255.0017 11.7172 0.4162 -14.2550

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