GENERAL INFO

Title: TS5_m06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100639
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C58H53BrNO11P2Pd
Calculation type: Single point Structure
Method(s): UM06

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -6507.82105887 Eh

Energy Value Units
HF -6507.8210589 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9417 6.6463 -7.1488 9.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.5511 -441.8616 -457.2860 -8.7830 31.3674 8.4051

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