GENERAL INFO

Title: /full_M11_MWB60-6-31+Gd_SMD-DMSO input_rot1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471841
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H52Cl2N2O9Pt
Calculation type: Geometry optimization Minimum
Method(s): UM11
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.185371

JOB |

Energies

Energy Value Units
SCF Done: -3075.93902827 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8373 5.9708 -1.2614 17.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.5202 -289.1996 -339.2675 107.2755 40.8806 -15.3391

JOB |

Energies

Energy Value Units
SCF Done: -3075.93902827 Eh
Zero-point correction 0.832076 Eh
Thermal correction to Energy 0.883571 Eh
Thermal correction to Enthalpy 0.884515 Eh
Thermal correction to Gibbs Free Energy 0.741006 Eh
Sum of electronic and zero-point Energies -3075.106952 Eh
Sum of electronic and thermal Energies -3075.055457 Eh
Sum of electronic and thermal Enthalpies -3075.054513 Eh
Sum of electronic and thermal Free Energies -3075.198022 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8373 5.9708 -1.2614 17.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.5202 -289.1996 -339.2675 107.2755 40.8806 -15.3391

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