GENERAL INFO

Title: Imiprothrin_RR_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452736
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H22N2O4
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: -1071.77884231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 3.7604 -0.5388 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5057 -139.7767 -147.1778 2.0075 -6.2985 -14.7492

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Energies

Energy Value Units
SCF Done: -1071.77884231 Eh
Zero-point correction 0.367289 Eh
Thermal correction to Energy 0.391711 Eh
Thermal correction to Enthalpy 0.392655 Eh
Thermal correction to Gibbs Free Energy 0.310899 Eh
Sum of electronic and zero-point Energies -1071.411553 Eh
Sum of electronic and thermal Energies -1071.387131 Eh
Sum of electronic and thermal Enthalpies -1071.386187 Eh
Sum of electronic and thermal Free Energies -1071.467943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 3.7604 -0.5388 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5057 -139.7767 -147.1778 2.0075 -6.2985 -14.7492

JOB |

Energies

Energy Value Units
SCF Done: -1071.77884231 Eh

Energy Value Units
HF -1071.7788423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 3.7604 -0.5388 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5058 -139.7767 -147.1778 2.0075 -6.2985 -14.7492

JOB |

Energies

Energy Value Units
SCF Done: -1071.77884231 Eh

Energy Value Units
HF -1071.7788423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 3.7604 -0.5388 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5058 -139.7767 -147.1778 2.0075 -6.2985 -14.7492

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.85107386 Eh

Energy Value Units
HF -1071.8510739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3691 3.7285 -0.4295 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6674 -139.5698 -146.7841 2.0598 -6.0114 -14.7457

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