GENERAL INFO

Title: TS3-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216202
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H33N2O2Rh
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1647.03103232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2762 0.6624 -0.4834 5.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3198 -215.5475 -246.8739 7.4604 -0.1989 1.0163

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