GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene NC1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314910
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: -518.087146601 Eh

Energy Value Units
HF -518.0871466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2893 -0.1383 6.7987 11.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8220 -126.8192 -94.5641 -0.1348 17.3655 -0.9794

JOB |

Energies

Energy Value Units
SCF Done: -522.052690049 Eh

Energy Value Units
HF -522.05269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9145 -0.1093 4.6171 10.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8608 -116.4536 -97.0554 0.0145 11.7377 -0.8052

JOB |

Energies

Energy Value Units
SCF Done: -526.881515966 Eh

Energy Value Units
HF -526.881516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7339 -0.1101 3.3699 7.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2737 -114.5951 -101.8233 0.1937 8.7321 -0.8877

JOB |

Energies

Energy Value Units
SCF Done: -526.882824760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4980 -0.5384 3.2017 7.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7337 -115.5933 -101.9409 1.3241 8.4207 -2.5256

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