GENERAL INFO

Title: /PEtAm2Ph2iPr4_doublet PEtAm2Ph2iPr4_rigid
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452079
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: -1439.14727549 Eh

Energy Value Units
HF -1439.1472755 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7546

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1069 0.5231 -0.6727 0.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7956 -170.1179 -175.9100 -0.5855 -0.0657 0.6577

JOB |

Energies

Energy Value Units
SCF Done: -1448.42051990 Eh

Energy Value Units
HF -1448.4205199 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7598

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 -0.2839 -1.8124 1.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8759 -179.9396 -195.6692 -0.7233 -0.3287 0.6927

JOB |

Energies

Energy Value Units
SCF Done: -1456.28613958 Eh

Energy Value Units
HF -1456.2861396 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7700

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -0.2483 1.9114 1.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2160 -179.6736 -193.8238 0.7109 -0.1227 -0.7299

JOB |

Energies

Energy Value Units
SCF Done: -1456.30462731 Eh

Energy Value Units
HF -1456.3046273 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7727

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 -0.3583 1.9895 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3932 -181.6176 -197.3682 0.9262 -0.0169 -0.6678

JOB |

Energies

Energy Value Units
SCF Done: -1464.49255651 Eh

Energy Value Units
HF -1464.4925565 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
0.0063 -0.5167 -1.8567 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8395 -177.2434 -190.1000 -0.6250 -0.0402 1.0722

JOB |

Energies

Energy Value Units
SCF Done: -1464.52383198 Eh

Energy Value Units
HF -1464.523832 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7542

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 -0.5760 -1.8858 1.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5172 -181.5292 -195.7708 -0.7872 -0.0002 1.0567

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