GENERAL INFO

Title: /full_M11_MWB60-6-311+Gdp_SMD-water input
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471847
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3076.62540966 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6721 5.4879 -2.6559 18.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.6436 -299.5364 -353.7988 110.7960 48.1137 -38.5378

JOB |

Energies

Energy Value Units
SCF Done: -3076.62540966 Eh
Zero-point correction 0.825972 Eh
Thermal correction to Energy 0.877114 Eh
Thermal correction to Enthalpy 0.878058 Eh
Thermal correction to Gibbs Free Energy 0.739965 Eh
Sum of electronic and zero-point Energies -3075.799438 Eh
Sum of electronic and thermal Energies -3075.748296 Eh
Sum of electronic and thermal Enthalpies -3075.747351 Eh
Sum of electronic and thermal Free Energies -3075.885445 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6721 5.4879 -2.6559 18.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.6436 -299.5364 -353.7988 110.7960 48.1137 -38.5378

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