GENERAL INFO

Title: ts2_m06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114314
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C31H45NO3P2Pd
Calculation type: Single point Structure
Method(s): UM06

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2298.89982119 Eh

Energy Value Units
HF -2298.8998212 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8188 1.0868 2.5202 2.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8814 -212.4515 -236.8388 -15.2547 -4.3254 7.8906

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