GENERAL INFO

Title: /complex_M11_MWB60-6-31+Gd_SMD-DMSO input_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471855
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 5

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: -1609.34534734 Eh

Spin

S^2

S**2 before annihilation = 6.0132

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5482 -15.4167 2.7345 17.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8739 -452.2245 -78.0728 -51.3827 -44.0274 -40.4164

JOB |

Energies

Energy Value Units
SCF Done: -1609.34534734 Eh
Zero-point correction 0.182874 Eh
Thermal correction to Energy 0.203198 Eh
Thermal correction to Enthalpy 0.204142 Eh
Thermal correction to Gibbs Free Energy 0.130371 Eh
Sum of electronic and zero-point Energies -1609.162473 Eh
Sum of electronic and thermal Energies -1609.142149 Eh
Sum of electronic and thermal Enthalpies -1609.141205 Eh
Sum of electronic and thermal Free Energies -1609.214977 Eh

Spin

S^2

S**2 before annihilation = 6.0132

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5482 -15.4167 2.7345 17.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8739 -452.2246 -78.0728 -51.3827 -44.0274 -40.4164

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