GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene_def2TZVPP 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314930
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C30H44Cl2N2Ru
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: -2282.31162092 Eh

Energy Value Units
HF -2282.3116209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7450 4.1865 -0.3202 6.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6810 -230.1729 -263.9250 11.8062 5.1951 3.0214

JOB |

Energies

Energy Value Units
SCF Done: -2292.81049266 Eh

Energy Value Units
HF -2292.8104927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4234 5.6118 -0.2247 7.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0810 -229.2959 -252.6932 10.6396 3.5306 2.0414

JOB |

Energies

Energy Value Units
SCF Done: -2294.60077600 Eh

Energy Value Units
HF -2294.600776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4157 5.7406 -0.1965 7.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4676 -231.3817 -255.6059 10.5419 4.1379 2.3329

JOB |

Energies

Energy Value Units
SCF Done: -2294.62805209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1185 5.0051 -1.6181 7.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8158 -233.9944 -248.5408 11.7932 2.8707 3.2884

Report data Creative Commons License
This HTML file Creative Commons License