GENERAL INFO

Title: Silafluofen_CONF161_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452926
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

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Energies

Energy Value Units
SCF Done: -1510.35862862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2643 -2.3818 -2.4978 3.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5114 -170.1580 -176.8760 11.2745 -6.4369 -11.3027

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Energies

Energy Value Units
SCF Done: -1510.35862862 Eh
Zero-point correction 0.475725 Eh
Thermal correction to Energy 0.505140 Eh
Thermal correction to Enthalpy 0.506085 Eh
Thermal correction to Gibbs Free Energy 0.413887 Eh
Sum of electronic and zero-point Energies -1509.882904 Eh
Sum of electronic and thermal Energies -1509.853488 Eh
Sum of electronic and thermal Enthalpies -1509.852544 Eh
Sum of electronic and thermal Free Energies -1509.944741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2643 -2.3818 -2.4978 3.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5114 -170.1580 -176.8760 11.2745 -6.4369 -11.3027

JOB |

Energies

Energy Value Units
SCF Done: -1510.35862862 Eh

Energy Value Units
HF -1510.3586286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2643 -2.3818 -2.4978 3.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5114 -170.1580 -176.8760 11.2745 -6.4369 -11.3027

JOB |

Energies

Energy Value Units
SCF Done: -1510.35862862 Eh

Energy Value Units
HF -1510.3586286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2643 -2.3818 -2.4978 3.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5114 -170.1580 -176.8760 11.2745 -6.4369 -11.3027

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1510.44796288 Eh

Energy Value Units
HF -1510.4479629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1762 -2.1986 -2.3999 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8025 -169.9828 -176.5657 11.2357 -6.0618 -10.7863

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