GENERAL INFO

Title: /GeomOpt_OLYP_SMDbenzene_def2TZVPP A15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314927
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C28H40Cl2N2Ru
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: -2204.34050735 Eh

Energy Value Units
HF -2204.3405074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9988 2.5108 -6.5690 8.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0551 -243.3346 -238.8137 -3.5964 -10.3702 -0.0469

JOB |

Energies

Energy Value Units
SCF Done: -2214.34648696 Eh

Energy Value Units
HF -2214.346487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6497 2.0999 -6.6370 7.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9649 -234.0554 -234.0712 -2.5751 -6.8541 0.7774

JOB |

Energies

Energy Value Units
SCF Done: -2216.04452484 Eh

Energy Value Units
HF -2216.0445248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5534 2.0456 -6.6364 7.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0181 -236.1236 -236.4068 -2.7313 -6.6663 0.7003

JOB |

Energies

Energy Value Units
SCF Done: -2216.05342891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 2.2345 -6.4833 7.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0854 -233.9968 -236.2510 -2.5801 -6.4048 0.9652

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