GENERAL INFO

Title: Silafluofen_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452921
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: -1510.37307810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2255 -0.7200 -1.3235 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2925 -195.6907 -173.5783 13.2300 6.4023 1.6854

JOB |

Energies

Energy Value Units
SCF Done: -1510.37307810 Eh
Zero-point correction 0.475895 Eh
Thermal correction to Energy 0.505323 Eh
Thermal correction to Enthalpy 0.506268 Eh
Thermal correction to Gibbs Free Energy 0.413732 Eh
Sum of electronic and zero-point Energies -1509.897183 Eh
Sum of electronic and thermal Energies -1509.867755 Eh
Sum of electronic and thermal Enthalpies -1509.866811 Eh
Sum of electronic and thermal Free Energies -1509.959347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2255 -0.7200 -1.3235 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2925 -195.6907 -173.5783 13.2300 6.4023 1.6854

JOB |

Energies

Energy Value Units
SCF Done: -1510.37307810 Eh

Energy Value Units
HF -1510.3730781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2255 -0.7200 -1.3235 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2925 -195.6907 -173.5783 13.2300 6.4023 1.6854

JOB |

Energies

Energy Value Units
SCF Done: -1510.37307810 Eh

Energy Value Units
HF -1510.3730781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2255 -0.7200 -1.3235 2.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2925 -195.6907 -173.5783 13.2300 6.4023 1.6854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.46264847 Eh

Energy Value Units
HF -1510.4626485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0408 -0.6962 -1.3275 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4239 -194.4747 -173.4217 12.7712 6.1711 1.5401

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