GENERAL INFO

Title: Silafluofen_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452920
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

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Energies

Energy Value Units
SCF Done: -1510.37433517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3267 2.5201 1.1088 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0474 -177.2136 -172.3077 -5.9741 7.6841 3.7803

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Energies

Energy Value Units
SCF Done: -1510.37433517 Eh
Zero-point correction 0.475923 Eh
Thermal correction to Energy 0.505447 Eh
Thermal correction to Enthalpy 0.506392 Eh
Thermal correction to Gibbs Free Energy 0.413358 Eh
Sum of electronic and zero-point Energies -1509.898413 Eh
Sum of electronic and thermal Energies -1509.868888 Eh
Sum of electronic and thermal Enthalpies -1509.867944 Eh
Sum of electronic and thermal Free Energies -1509.960977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3267 2.5201 1.1088 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0474 -177.2136 -172.3077 -5.9741 7.6841 3.7803

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Energies

Energy Value Units
SCF Done: -1510.37433517 Eh

Energy Value Units
HF -1510.3743352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3267 2.5201 1.1088 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0474 -177.2136 -172.3077 -5.9741 7.6841 3.7803

JOB |

Energies

Energy Value Units
SCF Done: -1510.37433517 Eh

Energy Value Units
HF -1510.3743352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3267 2.5201 1.1088 3.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0474 -177.2136 -172.3077 -5.9741 7.6841 3.7803

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1510.46367438 Eh

Energy Value Units
HF -1510.4636744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1562 2.3264 1.0333 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6355 -176.7382 -172.2757 -6.0149 7.1398 3.7461

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