GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_PPrelaxedguess_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452100
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C52H76N4P2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -2896.86091579 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9564

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1496 0.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.7913 -368.5762 -364.6711 4.4736 0.0000 0.0000

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