GENERAL INFO

Title: TS4-dashdash-triplet-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216196
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H32N2O2Ru
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1630.57748548 Eh

Spin

S^2

S**2 before annihilation = 2.0320

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4152 -0.4753 -0.5958 2.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4396 -243.5609 -230.8249 10.2974 -4.4797 -8.9580

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