GENERAL INFO

Title: Silafluofen_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452925
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: -1510.36080580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1217 -0.4568 2.6848 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5408 -186.3137 -177.0865 18.7550 -7.6908 -0.9677

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Energies

Energy Value Units
SCF Done: -1510.36080580 Eh
Zero-point correction 0.476129 Eh
Thermal correction to Energy 0.505312 Eh
Thermal correction to Enthalpy 0.506256 Eh
Thermal correction to Gibbs Free Energy 0.415606 Eh
Sum of electronic and zero-point Energies -1509.884677 Eh
Sum of electronic and thermal Energies -1509.855494 Eh
Sum of electronic and thermal Enthalpies -1509.854550 Eh
Sum of electronic and thermal Free Energies -1509.945199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1217 -0.4568 2.6848 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5408 -186.3137 -177.0865 18.7550 -7.6908 -0.9677

JOB |

Energies

Energy Value Units
SCF Done: -1510.36080580 Eh

Energy Value Units
HF -1510.3608058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1217 -0.4568 2.6848 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5408 -186.3137 -177.0865 18.7550 -7.6908 -0.9677

JOB |

Energies

Energy Value Units
SCF Done: -1510.36080580 Eh

Energy Value Units
HF -1510.3608058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1217 -0.4568 2.6848 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5408 -186.3137 -177.0865 18.7550 -7.6908 -0.9677

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.44991690 Eh

Energy Value Units
HF -1510.4499169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9489 -0.4698 2.4797 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6505 -185.6538 -176.7187 18.1265 -7.2321 -0.8819

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