GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene P8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314907
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: -849.278028811 Eh

Energy Value Units
HF -849.2780288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8407 -3.1439 3.6316 10.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0456 -141.9331 -168.9730 9.0529 -3.5766 -15.0170

JOB |

Energies

Energy Value Units
SCF Done: -855.602381288 Eh

Energy Value Units
HF -855.6023813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1949 -0.8703 2.5640 10.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7773 -141.7405 -159.3665 3.4057 -2.6640 -10.4247

JOB |

Energies

Energy Value Units
SCF Done: -864.336288340 Eh

Energy Value Units
HF -864.3362883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8968 -0.3934 1.8850 8.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6766 -149.2674 -162.4543 1.8663 -2.3179 -8.2194

JOB |

Energies

Energy Value Units
SCF Done: -864.336998188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0101 -0.5040 1.7799 8.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3475 -148.4085 -163.1458 1.9392 -1.6807 -8.5221

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