GENERAL INFO

Title: /full_M11_MWB60-6-31+Gd_SMD-octanol input
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471843
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -3075.94552713 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3055 5.8722 -0.8626 17.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.7087 -290.3660 -336.6040 95.7113 36.6701 -15.0748

JOB |

Energies

Energy Value Units
SCF Done: -3075.94552713 Eh
Zero-point correction 0.832581 Eh
Thermal correction to Energy 0.883924 Eh
Thermal correction to Enthalpy 0.884868 Eh
Thermal correction to Gibbs Free Energy 0.745814 Eh
Sum of electronic and zero-point Energies -3075.112947 Eh
Sum of electronic and thermal Energies -3075.061603 Eh
Sum of electronic and thermal Enthalpies -3075.060659 Eh
Sum of electronic and thermal Free Energies -3075.199714 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3055 5.8722 -0.8626 17.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.7087 -290.3660 -336.6040 95.7113 36.6701 -15.0748

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