GENERAL INFO

Title: int5_m06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114308
Program: Gaussian 16 AM64L-G16RevA.03
Author: Li, Yingzi
Formula: C40H55NO3P2Pd
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: -2647.75128303 Eh

Energy Value Units
HF -2647.751283 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5154 2.5220 -2.4275 6.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9103 -269.8860 -272.4538 17.5810 -1.2623 5.2853

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