GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene A15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314915
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C28H40Cl2N2Ru
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: -1300.75247782 Eh

Energy Value Units
HF -1300.7524778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8323 3.5190 -8.2981 10.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7360 -237.5732 -223.0297 -4.6564 -16.2191 -0.5472

JOB |

Energies

Energy Value Units
SCF Done: -1309.81089774 Eh

Energy Value Units
HF -1309.8108977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0873 3.2052 -9.4561 10.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2835 -224.5388 -221.0301 -3.7001 -11.4464 1.0030

JOB |

Energies

Energy Value Units
SCF Done: -1323.86004917 Eh

Energy Value Units
HF -1323.8600492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9829 2.4031 -7.5871 8.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3720 -231.4238 -232.2495 -3.2911 -8.2774 0.9408

JOB |

Energies

Energy Value Units
SCF Done: -1323.86089949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9653 2.5000 -7.6976 8.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3006 -232.0025 -232.4462 -3.6482 -8.5233 0.4167

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