GENERAL INFO

Title: /complex_M11_MWB60-6-31+Gd_SMD-DMSO input_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471854
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C4H12Cl2N2O4Pt
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 3

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: -1609.42246190 Eh

Spin

S^2

S**2 before annihilation = 2.0073

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8738 -15.8122 1.3767 19.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4161 -461.2615 -90.2468 -88.6200 -63.9394 -57.3787

JOB |

Energies

Energy Value Units
SCF Done: -1609.42246190 Eh
Zero-point correction 0.185316 Eh
Thermal correction to Energy 0.204843 Eh
Thermal correction to Enthalpy 0.205787 Eh
Thermal correction to Gibbs Free Energy 0.134194 Eh
Sum of electronic and zero-point Energies -1609.237145 Eh
Sum of electronic and thermal Energies -1609.217619 Eh
Sum of electronic and thermal Enthalpies -1609.216675 Eh
Sum of electronic and thermal Free Energies -1609.288268 Eh

Spin

S^2

S**2 before annihilation = 2.0073

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8738 -15.8122 1.3767 19.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4161 -461.2615 -90.2468 -88.6200 -63.9394 -57.3787

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