GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene A12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314917
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C22H28Cl2N2Ru
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: -1069.30536297 Eh

Energy Value Units
HF -1069.305363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9240 0.0047 9.0883 10.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7598 -204.9843 -180.1633 0.6921 -8.9691 -0.1489

JOB |

Energies

Energy Value Units
SCF Done: -1076.81602252 Eh

Energy Value Units
HF -1076.8160225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9940 0.0007 9.9576 10.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1817 -192.8083 -178.8336 0.7409 -4.4780 -0.1003

JOB |

Energies

Energy Value Units
SCF Done: -1088.16658538 Eh

Energy Value Units
HF -1088.1665854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -0.0064 8.0174 8.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2919 -195.5631 -186.9767 0.5752 -1.8115 -0.1556

JOB |

Energies

Energy Value Units
SCF Done: -1088.16794058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 0.2961 8.1114 8.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4862 -196.8199 -187.6953 1.8507 -1.8769 0.2272

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