GENERAL INFO

Title: TS1-dashdash-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216209
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C28H30N2O5Ru
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: -1664.59979529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1102 0.2718 -0.0368 2.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5085 -205.8048 -223.0051 -8.8058 3.1858 -5.8391

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