GENERAL INFO

Title: Tetramethrin_RS_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452996
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H25NO4
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: -1095.11474886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2300 3.0296 2.1666 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5269 -139.4002 -162.0069 5.6072 -3.9055 1.6752

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Energies

Energy Value Units
SCF Done: -1095.11474886 Eh
Zero-point correction 0.410172 Eh
Thermal correction to Energy 0.434519 Eh
Thermal correction to Enthalpy 0.435463 Eh
Thermal correction to Gibbs Free Energy 0.355403 Eh
Sum of electronic and zero-point Energies -1094.704577 Eh
Sum of electronic and thermal Energies -1094.680230 Eh
Sum of electronic and thermal Enthalpies -1094.679286 Eh
Sum of electronic and thermal Free Energies -1094.759346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2300 3.0296 2.1666 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5269 -139.4002 -162.0069 5.6072 -3.9055 1.6752

JOB |

Energies

Energy Value Units
SCF Done: -1095.11474886 Eh

Energy Value Units
HF -1095.1147489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2300 3.0296 2.1666 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5269 -139.4002 -162.0069 5.6072 -3.9055 1.6752

JOB |

Energies

Energy Value Units
SCF Done: -1095.11474886 Eh

Energy Value Units
HF -1095.1147489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2300 3.0296 2.1666 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5269 -139.4002 -162.0069 5.6072 -3.9055 1.6752

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18685533 Eh

Energy Value Units
HF -1095.1868553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1877 2.9979 2.2098 4.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4855 -139.1237 -161.6740 5.5844 -3.9473 1.5432

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