GENERAL INFO

Title: Silafluofen_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452923
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H29FO2Si
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1510.37441389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7776 -0.4356 2.2821 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3481 -186.0161 -177.5421 17.6650 -6.6985 -0.7355

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Energies

Energy Value Units
SCF Done: -1510.37441389 Eh
Zero-point correction 0.476395 Eh
Thermal correction to Energy 0.505544 Eh
Thermal correction to Enthalpy 0.506488 Eh
Thermal correction to Gibbs Free Energy 0.415777 Eh
Sum of electronic and zero-point Energies -1509.898018 Eh
Sum of electronic and thermal Energies -1509.868870 Eh
Sum of electronic and thermal Enthalpies -1509.867926 Eh
Sum of electronic and thermal Free Energies -1509.958637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7776 -0.4356 2.2821 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3481 -186.0161 -177.5421 17.6650 -6.6985 -0.7355

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Energies

Energy Value Units
SCF Done: -1510.37441389 Eh

Energy Value Units
HF -1510.3744139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7776 -0.4356 2.2821 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3481 -186.0161 -177.5421 17.6650 -6.6985 -0.7355

JOB |

Energies

Energy Value Units
SCF Done: -1510.37441389 Eh

Energy Value Units
HF -1510.3744139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7776 -0.4356 2.2821 2.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3481 -186.0161 -177.5421 17.6650 -6.6985 -0.7355

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1510.46397804 Eh

Energy Value Units
HF -1510.463978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6154 -0.4507 2.0926 2.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4711 -185.3602 -177.1874 17.0192 -6.2569 -0.6407

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