GENERAL INFO

Title: Silafluofen_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452924
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

JOB |

Energies

Energy Value Units
SCF Done: -1510.36077639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8889 1.2038 1.6400 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5934 -186.9339 -177.3468 -9.9344 0.4817 -7.0898

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Energies

Energy Value Units
SCF Done: -1510.36077639 Eh
Zero-point correction 0.476276 Eh
Thermal correction to Energy 0.505498 Eh
Thermal correction to Enthalpy 0.506442 Eh
Thermal correction to Gibbs Free Energy 0.415483 Eh
Sum of electronic and zero-point Energies -1509.884501 Eh
Sum of electronic and thermal Energies -1509.855279 Eh
Sum of electronic and thermal Enthalpies -1509.854335 Eh
Sum of electronic and thermal Free Energies -1509.945293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8889 1.2038 1.6400 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5934 -186.9339 -177.3468 -9.9344 0.4817 -7.0898

JOB |

Energies

Energy Value Units
SCF Done: -1510.36077639 Eh

Energy Value Units
HF -1510.3607764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8889 1.2038 1.6400 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5934 -186.9339 -177.3468 -9.9344 0.4817 -7.0898

JOB |

Energies

Energy Value Units
SCF Done: -1510.36077639 Eh

Energy Value Units
HF -1510.3607764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8889 1.2038 1.6400 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5934 -186.9339 -177.3468 -9.9344 0.4817 -7.0898

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.45007108 Eh

Energy Value Units
HF -1510.4500711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6723 1.1863 1.5263 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3522 -186.2077 -177.0115 -9.4701 0.1477 -6.7092

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