GENERAL INFO

Title: /full_M11_MWB60-6-31+Gd_SMD-DMSO input
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471840
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: -3075.91649851 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3134 -4.1248 -11.5487 13.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6324 -529.6993 -460.5626 -122.6246 1.4702 -213.6965

JOB |

Energies

Energy Value Units
SCF Done: -3075.91649851 Eh
Zero-point correction 0.831646 Eh
Thermal correction to Energy 0.883265 Eh
Thermal correction to Enthalpy 0.884209 Eh
Thermal correction to Gibbs Free Energy 0.743586 Eh
Sum of electronic and zero-point Energies -3075.084853 Eh
Sum of electronic and thermal Energies -3075.033234 Eh
Sum of electronic and thermal Enthalpies -3075.032290 Eh
Sum of electronic and thermal Free Energies -3075.172913 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3134 -4.1248 -11.5487 13.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6324 -529.6993 -460.5626 -122.6246 1.4702 -213.6965

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