GENERAL INFO

Title: /PEtAm2Ph2iPr4_doublet PEtAm2Ph2iPr4_epr_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452081
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C26H38N2P
Calculation type: Single point Structure
Method(s): UHF UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1456.33473684 Eh

Energy Value Units
HF -1456.3347368 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7690

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8477 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8283 -182.5914 -194.9551 -0.2980 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1464.51121868 Eh

Energy Value Units
HF -1464.5112187 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6852 1.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6538 -176.8263 -187.5538 -0.6692 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1464.54375794 Eh

Energy Value Units
HF -1464.5437579 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7538

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7916 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0456 -182.4621 -193.3051 -0.4384 0.0000 0.0000

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