GENERAL INFO

Title: ts3_m06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114315
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: -2647.70714988 Eh

Energy Value Units
HF -2647.7071499 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6640 -1.0447 3.1021 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8796 -267.2732 -273.0058 -13.6737 -10.8919 2.0733

Report data Creative Commons License
This HTML file Creative Commons License