GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene_def2TZVPP NC1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314922
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C9H9Cl2NRu
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: -1412.98437690 Eh

Energy Value Units
HF -1412.9843769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8137 -0.1145 4.5014 8.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9331 -122.2671 -103.6971 0.0549 11.9256 -1.0109

JOB |

Energies

Energy Value Units
SCF Done: -1417.91003475 Eh

Energy Value Units
HF -1417.9100347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8339 -0.0931 2.7827 6.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5034 -113.0738 -103.0884 0.1830 7.1927 -0.7205

JOB |

Energies

Energy Value Units
SCF Done: -1418.71443654 Eh

Energy Value Units
HF -1418.7144365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8131 -0.0805 2.8626 6.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2687 -114.5279 -103.6132 0.0743 7.6294 -0.7564

JOB |

Energies

Energy Value Units
SCF Done: -1418.72029162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4036 -0.5372 2.4780 5.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8477 -113.2501 -103.9050 -1.8971 6.6862 -2.3121

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