GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314912
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: -272.277110356 Eh

Energy Value Units
HF -272.2771104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1500 0.0000 2.4608 7.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3766 -90.0549 -58.9858 -0.0000 -3.6114 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -274.575900220 Eh

Energy Value Units
HF -274.5759002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8500 -0.0000 1.5686 5.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9172 -80.3481 -58.7338 -0.0000 -2.3314 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -276.529268397 Eh

Energy Value Units
HF -276.5292684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7297 0.0000 -0.8793 3.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0746 -77.0332 -64.1738 -0.0000 -1.9331 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -276.530767753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4596 -0.0051 -1.0885 3.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5201 -79.3997 -63.9237 -0.0455 -1.6275 -0.0118

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