GENERAL INFO

Title: cat8_TS4synsiA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19981
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: -1935.38431369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3078 2.6293 1.1592 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0056 -238.1837 -267.6053 -0.0142 1.1237 -20.7443

Report data Creative Commons License
This HTML file Creative Commons License