GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_3_PPrigidscan_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451985
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Single point Structure
Method(s): UHF

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.40963928 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0074

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0304 0.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5474 -59.4887 -69.4011 5.7062 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1052.13403160 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9876

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6183 1.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5002 -65.0629 -73.9330 1.3526 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.64757313 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0049

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.0052 3.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4488 -66.5145 -73.6520 -6.1212 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.65821555 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0134

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.0217 2.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0858 -62.7033 -76.2275 2.8901 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.34438539 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5307 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2421 -61.4045 -74.0605 3.5701 0.0000 0.0000

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