GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene_def2TZVPP CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314924
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C2H2Cl2ORu
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: -1164.43966842 Eh

Energy Value Units
HF -1164.4396684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0988 -0.0000 -0.2954 5.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1180 -83.7060 -65.6250 0.0000 -2.7143 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1167.72293664 Eh

Energy Value Units
HF -1167.7229366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0695 -0.0000 -0.8779 3.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8770 -74.1999 -64.2817 0.0000 -1.5577 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1168.26160169 Eh

Energy Value Units
HF -1168.2616017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1851 -0.0000 -1.0966 3.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0736 -75.4282 -64.9830 0.0000 -1.6518 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1168.26716376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9186 -0.1034 -1.1088 3.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3788 -74.6139 -64.3016 0.0958 -1.4146 -0.3893

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