GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene P16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314909
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: CH2Cl2F3PRu
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: -461.264074371 Eh

Energy Value Units
HF -461.2640744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3083 -5.5339 -2.9581 7.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7447 -82.7098 -74.8849 17.2521 -5.0512 -6.6888

JOB |

Energies

Energy Value Units
SCF Done: -464.310909171 Eh

Energy Value Units
HF -464.3109092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9328 -3.7268 -4.6511 6.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6554 -80.8147 -71.3788 11.8047 -3.0503 -3.9702

JOB |

Energies

Energy Value Units
SCF Done: -469.226616672 Eh

Energy Value Units
HF -469.2266167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0247 -2.7441 1.9882 3.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7015 -82.1611 -81.9374 9.6996 -2.9058 -4.0000

JOB |

Energies

Energy Value Units
SCF Done: -469.228401831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7256 -2.5076 2.3798 3.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2597 -82.4558 -81.6258 11.2343 -2.8604 -3.4921

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