GENERAL INFO

Title: /full_M11_MWB60-6-31+Gd_SMD-octanol input_otherO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471844
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: -3075.94492287 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 7.4333 -2.6849 7.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.2386 -252.4567 -349.2979 -119.0033 -23.3917 -31.6335

JOB |

Energies

Energy Value Units
SCF Done: -3075.94492287 Eh
Zero-point correction 0.832933 Eh
Thermal correction to Energy 0.884123 Eh
Thermal correction to Enthalpy 0.885068 Eh
Thermal correction to Gibbs Free Energy 0.745633 Eh
Sum of electronic and zero-point Energies -3075.111990 Eh
Sum of electronic and thermal Energies -3075.060800 Eh
Sum of electronic and thermal Enthalpies -3075.059855 Eh
Sum of electronic and thermal Free Energies -3075.199290 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 7.4333 -2.6849 7.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.2386 -252.4567 -349.2979 -119.0033 -23.3917 -31.6335

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