GENERAL INFO

Title: bnpp-ts1-m
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314623
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cortes Guzman, Fernando
Formula: C24H22CuN2O6P
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2025.38173157 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.8066 5.5288 -0.3583 21.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5903 -163.5376 -188.9135 12.4295 -16.8316 -29.3097

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