GENERAL INFO

Title: /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrelaxedscan_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452069
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C28H28N4P2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -1965.23529741 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9576

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8165 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5256 -205.4063 -202.7031 18.6270 0.0000 0.0000

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