GENERAL INFO

Title: /bis_PH2 bis_PH2_C2h_PPrelaxedscan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451936
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H4P2
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -676.059371874 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0104

JOB |

Energies

Energy Value Units
SCF Done: -680.241821799 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9876

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7235 -34.2580 -28.4269 4.1298 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -683.700333992 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9983

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6471 -32.3810 -27.1849 3.6474 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -683.701721395 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9983

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9014 -32.8043 -27.3197 3.7204 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -685.013205751 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8769

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6302 -31.9839 -26.8883 3.2920 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -685.016331025 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8750

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1388 -32.6730 -27.2034 3.3355 0.0000 0.0000

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