GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene H3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314911
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C4H6Cl2N2Ru
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: -383.117622628 Eh

Energy Value Units
HF -383.1176226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3122 -1.4523 9.6265 11.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5751 -105.1066 -54.2121 2.6014 -8.9763 -4.9756

JOB |

Energies

Energy Value Units
SCF Done: -386.135998050 Eh

Energy Value Units
HF -386.135998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0354 -1.1982 10.3662 11.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8261 -96.6006 -52.4914 2.6606 -6.3100 -4.7166

JOB |

Energies

Energy Value Units
SCF Done: -389.365866019 Eh

Energy Value Units
HF -389.365866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6803 -1.2071 8.9978 9.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9328 -94.6495 -53.4917 3.1841 -5.0474 -4.8430

JOB |

Energies

Energy Value Units
SCF Done: -389.367162140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1931 -0.5239 8.8098 9.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7073 -96.8211 -52.7804 7.8416 -5.8930 -5.4715

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