GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene_def2TZVPP A37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314926
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C16H12Cl2F4N2Ru
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: -2131.40505794 Eh

Energy Value Units
HF -2131.4050579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5138 7.4414 -1.8886 8.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3663 -177.2403 -183.7171 0.5140 12.3556 -18.2906

JOB |

Energies

Energy Value Units
SCF Done: -2139.80578330 Eh

Energy Value Units
HF -2139.8057833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9224 6.6398 -2.4897 7.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8555 -168.6090 -176.9816 0.4766 8.4260 -12.2530

JOB |

Energies

Energy Value Units
SCF Done: -2141.43646556 Eh

Energy Value Units
HF -2141.4364656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9659 6.6647 -2.4366 7.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7514 -169.7796 -178.6148 0.6534 8.6288 -13.0329

JOB |

Energies

Energy Value Units
SCF Done: -2141.45000039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9152 6.3763 -2.7603 7.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7181 -169.4543 -177.1210 0.6653 7.7091 -11.4451

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