GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene_def2TZVPP P8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314919
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C19H17Cl2PRu
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: -2082.28805504 Eh

Energy Value Units
HF -2082.288055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1108 -1.6815 2.3460 7.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2195 -154.8614 -172.1388 5.0996 -2.8060 -10.3247

JOB |

Energies

Energy Value Units
SCF Done: -2089.92653786 Eh

Energy Value Units
HF -2089.9265379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0016 -0.1274 1.5860 7.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4306 -153.8504 -164.1091 1.1202 -1.8838 -6.7700

JOB |

Energies

Energy Value Units
SCF Done: -2091.20335382 Eh

Energy Value Units
HF -2091.2033538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9728 -0.1530 1.5801 7.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0607 -154.2818 -165.2221 1.2664 -1.9753 -6.9517

JOB |

Energies

Energy Value Units
SCF Done: -2091.21553652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5841 -0.1991 1.3302 6.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2878 -152.9656 -165.5688 0.9803 -1.1002 -5.7622

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