GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene A13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314916
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C22H26Cl2N2Ru
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: -1068.11370472 Eh

Energy Value Units
HF -1068.1137047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1343 -0.0076 -8.1588 10.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2536 -204.2757 -178.2690 -0.0560 13.4133 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -1075.61630977 Eh

Energy Value Units
HF -1075.6163098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3367 -0.0138 -8.7305 9.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6729 -192.2972 -178.7221 -0.1002 9.5549 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1086.97481632 Eh

Energy Value Units
HF -1086.9748163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1968 -0.0269 -6.8056 7.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9847 -195.5306 -187.5356 -0.1989 6.8219 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -1086.97606289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9300 -0.0972 -6.9846 7.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0213 -196.6265 -187.0749 -0.8597 6.5729 -0.1618

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