GENERAL INFO

Title: cat8_TS4antireA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19985
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: -1935.39076685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0149 2.5864 -1.5708 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.7140 -240.6540 -264.3036 -4.5252 -12.4952 -17.6054

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