GENERAL INFO

Title: Silafluofen_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452927
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: -1510.35932052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 -3.0662 1.5996 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4878 -176.7319 -174.6909 9.6801 1.9557 -0.4946

JOB |

Energies

Energy Value Units
SCF Done: -1510.35932052 Eh
Zero-point correction 0.475513 Eh
Thermal correction to Energy 0.505039 Eh
Thermal correction to Enthalpy 0.505984 Eh
Thermal correction to Gibbs Free Energy 0.413224 Eh
Sum of electronic and zero-point Energies -1509.883808 Eh
Sum of electronic and thermal Energies -1509.854281 Eh
Sum of electronic and thermal Enthalpies -1509.853337 Eh
Sum of electronic and thermal Free Energies -1509.946096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 -3.0662 1.5996 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4878 -176.7319 -174.6909 9.6801 1.9557 -0.4946

JOB |

Energies

Energy Value Units
SCF Done: -1510.35932052 Eh

Energy Value Units
HF -1510.3593205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 -3.0662 1.5996 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4878 -176.7319 -174.6909 9.6801 1.9557 -0.4946

JOB |

Energies

Energy Value Units
SCF Done: -1510.35932052 Eh

Energy Value Units
HF -1510.3593205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 -3.0662 1.5996 3.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4878 -176.7319 -174.6909 9.6801 1.9557 -0.4946

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1510.44870157 Eh

Energy Value Units
HF -1510.4487016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1232 -2.8665 1.5263 3.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8229 -176.3128 -174.5025 9.6629 2.0046 -0.4415

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