GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene As2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314913
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C4H11AsCl2Ru
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -284.398590291 Eh

Energy Value Units
HF -284.3985903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9822 6.3474 -6.8030 9.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6616 -78.4061 -76.0529 -7.8165 0.2188 9.5307

JOB |

Energies

Energy Value Units
SCF Done: -287.106099938 Eh

Energy Value Units
HF -287.1060999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5240 4.1784 -7.7482 8.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1111 -79.7240 -75.9533 -5.5543 0.4746 5.9687

JOB |

Energies

Energy Value Units
SCF Done: -289.030611274 Eh

Energy Value Units
HF -289.0306113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1564 2.9587 -6.6261 7.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3025 -81.8811 -77.9711 -4.9111 0.6579 4.3842

JOB |

Energies

Energy Value Units
SCF Done: -289.031555755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8740 2.8624 -6.8142 7.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8781 -80.9356 -78.1537 -3.9944 1.1342 4.3534

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