GENERAL INFO

Title: Silafluofen_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452922
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: -1510.37307807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 -0.7169 -1.3220 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2994 -195.6684 -173.5794 13.2334 6.3982 1.6839

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Energies

Energy Value Units
SCF Done: -1510.37307807 Eh
Zero-point correction 0.475897 Eh
Thermal correction to Energy 0.505324 Eh
Thermal correction to Enthalpy 0.506268 Eh
Thermal correction to Gibbs Free Energy 0.413739 Eh
Sum of electronic and zero-point Energies -1509.897181 Eh
Sum of electronic and thermal Energies -1509.867754 Eh
Sum of electronic and thermal Enthalpies -1509.866810 Eh
Sum of electronic and thermal Free Energies -1509.959339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 -0.7169 -1.3220 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2994 -195.6684 -173.5794 13.2334 6.3982 1.6839

JOB |

Energies

Energy Value Units
SCF Done: -1510.37307807 Eh

Energy Value Units
HF -1510.3730781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 -0.7169 -1.3220 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2994 -195.6684 -173.5794 13.2334 6.3982 1.6839

JOB |

Energies

Energy Value Units
SCF Done: -1510.37307807 Eh

Energy Value Units
HF -1510.3730781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2241 -0.7169 -1.3220 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2994 -195.6684 -173.5794 13.2334 6.3982 1.6839

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1510.46264891 Eh

Energy Value Units
HF -1510.4626489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 -0.6933 -1.3261 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4305 -194.4540 -173.4227 12.7744 6.1673 1.5387

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