GENERAL INFO

Title: /complex_M11_MWB60-6-31+Gd_SMD-DMSO lowest_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471857
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 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: -1609.51810464 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2315 -5.9879 6.9117 9.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1882 -243.0153 -55.4498 1.3103 -22.1401 63.3297

JOB |

Energies

Energy Value Units
SCF Done: -1609.51810464 Eh
Zero-point correction 0.188695 Eh
Thermal correction to Energy 0.207009 Eh
Thermal correction to Enthalpy 0.207953 Eh
Thermal correction to Gibbs Free Energy 0.141155 Eh
Sum of electronic and zero-point Energies -1609.329409 Eh
Sum of electronic and thermal Energies -1609.311096 Eh
Sum of electronic and thermal Enthalpies -1609.310152 Eh
Sum of electronic and thermal Free Energies -1609.376949 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2315 -5.9879 6.9117 9.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1882 -243.0153 -55.4498 1.3103 -22.1401 63.3297

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