GENERAL INFO

Title: Silafluofen_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452928
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1510.35960836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7373 3.0148 0.2313 3.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1890 -173.7925 -172.3904 -3.3085 9.7622 6.1135

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Energies

Energy Value Units
SCF Done: -1510.35960836 Eh
Zero-point correction 0.475744 Eh
Thermal correction to Energy 0.505217 Eh
Thermal correction to Enthalpy 0.506161 Eh
Thermal correction to Gibbs Free Energy 0.413976 Eh
Sum of electronic and zero-point Energies -1509.883864 Eh
Sum of electronic and thermal Energies -1509.854391 Eh
Sum of electronic and thermal Enthalpies -1509.853447 Eh
Sum of electronic and thermal Free Energies -1509.945633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7373 3.0148 0.2313 3.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1890 -173.7925 -172.3904 -3.3085 9.7622 6.1135

JOB |

Energies

Energy Value Units
SCF Done: -1510.35960836 Eh

Energy Value Units
HF -1510.3596084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7373 3.0148 0.2313 3.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1890 -173.7925 -172.3904 -3.3085 9.7622 6.1135

JOB |

Energies

Energy Value Units
SCF Done: -1510.35960836 Eh

Energy Value Units
HF -1510.3596084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7373 3.0148 0.2313 3.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1890 -173.7925 -172.3904 -3.3085 9.7622 6.1135

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1510.44865960 Eh

Energy Value Units
HF -1510.4486596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5493 2.8046 0.2134 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7299 -173.3940 -172.3441 -3.5245 9.2146 5.9382

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