GENERAL INFO

Title: /full_M11_MWB60-6-31+Gd_SMD-water input
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471845
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: -3075.94305101 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6952 5.3655 -2.6527 18.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.4186 -301.4255 -354.7961 108.3691 48.1631 -40.3538

JOB |

Energies

Energy Value Units
SCF Done: -3075.94305101 Eh
Zero-point correction 0.832511 Eh
Thermal correction to Energy 0.883658 Eh
Thermal correction to Enthalpy 0.884602 Eh
Thermal correction to Gibbs Free Energy 0.746332 Eh
Sum of electronic and zero-point Energies -3075.110540 Eh
Sum of electronic and thermal Energies -3075.059393 Eh
Sum of electronic and thermal Enthalpies -3075.058449 Eh
Sum of electronic and thermal Free Energies -3075.196719 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6952 5.3655 -2.6527 18.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.4186 -301.4255 -354.7961 108.3691 48.1631 -40.3538

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