GENERAL INFO

Title: Silafluofen_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452919
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

JOB |

Energies

Energy Value Units
SCF Done: -1510.37340140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0338 -2.8569 1.0966 3.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4389 -177.0976 -175.6414 9.3558 1.3352 -1.0784

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Energies

Energy Value Units
SCF Done: -1510.37340140 Eh
Zero-point correction 0.475641 Eh
Thermal correction to Energy 0.505214 Eh
Thermal correction to Enthalpy 0.506159 Eh
Thermal correction to Gibbs Free Energy 0.412454 Eh
Sum of electronic and zero-point Energies -1509.897760 Eh
Sum of electronic and thermal Energies -1509.868187 Eh
Sum of electronic and thermal Enthalpies -1509.867243 Eh
Sum of electronic and thermal Free Energies -1509.960947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0338 -2.8569 1.0966 3.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4389 -177.0976 -175.6414 9.3558 1.3352 -1.0784

JOB |

Energies

Energy Value Units
SCF Done: -1510.37340140 Eh

Energy Value Units
HF -1510.3734014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0338 -2.8569 1.0966 3.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4389 -177.0976 -175.6414 9.3558 1.3352 -1.0784

JOB |

Energies

Energy Value Units
SCF Done: -1510.37340140 Eh

Energy Value Units
HF -1510.3734014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0338 -2.8569 1.0966 3.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4389 -177.0976 -175.6414 9.3558 1.3352 -1.0784

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1510.46317272 Eh

Energy Value Units
HF -1510.4631727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9602 -2.6603 1.0482 3.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7279 -176.6743 -175.4510 9.3097 1.4107 -0.9955

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