GENERAL INFO

Title: /PEtAm2Ph2iPr4_doublet PEtAm2Ph2iPr4_epr_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452080
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C26H38N2P
Calculation type: Single point Structure
Method(s): UHF

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1439.17302203 Eh

Energy Value Units
HF -1439.173022 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7536

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3538 0.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4417 -173.9089 -175.3521 -0.4759 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1448.44065169 Eh

Energy Value Units
HF -1448.4406517 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7578

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5553 1.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2348 -181.2961 -193.5861 -0.3202 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1456.31573248 Eh

Energy Value Units
HF -1456.3157325 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7670

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7018 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8686 -178.2728 -191.3857 -0.3922 0.0000 0.0000

JOB |

Energies



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