GENERAL INFO

Title: enoneTS-IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216243
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 1

JOB |

Energies

Energy Value Units
SCF Done: -1630.60214010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7438 -4.5177 -0.1535 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5073 -219.7892 -231.7050 -12.4859 1.6802 11.0853

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