GENERAL INFO

Title: /full_M11_MWB60-6-311+Gdp_SMD-octanol input
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471846
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: -3076.62785681 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2454 5.9282 -0.9183 17.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.7803 -290.2638 -335.8995 97.9463 37.0570 -14.1453

JOB |

Energies

Energy Value Units
SCF Done: -3076.62785681 Eh
Zero-point correction 0.826455 Eh
Thermal correction to Energy 0.877577 Eh
Thermal correction to Enthalpy 0.878522 Eh
Thermal correction to Gibbs Free Energy 0.740542 Eh
Sum of electronic and zero-point Energies -3075.801402 Eh
Sum of electronic and thermal Energies -3075.750279 Eh
Sum of electronic and thermal Enthalpies -3075.749335 Eh
Sum of electronic and thermal Free Energies -3075.887315 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2454 5.9282 -0.9183 17.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.7803 -290.2638 -335.8995 97.9463 37.0570 -14.1453

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