GENERAL INFO

Title: Imiprothrin_RR_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452738
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: -1071.77884232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3943 3.7602 -0.5393 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4988 -139.7813 -147.1750 2.0050 -6.2978 -14.7514

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Energies

Energy Value Units
SCF Done: -1071.77884232 Eh
Zero-point correction 0.367288 Eh
Thermal correction to Energy 0.391710 Eh
Thermal correction to Enthalpy 0.392655 Eh
Thermal correction to Gibbs Free Energy 0.310896 Eh
Sum of electronic and zero-point Energies -1071.411554 Eh
Sum of electronic and thermal Energies -1071.387132 Eh
Sum of electronic and thermal Enthalpies -1071.386188 Eh
Sum of electronic and thermal Free Energies -1071.467946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3943 3.7602 -0.5393 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4988 -139.7813 -147.1750 2.0050 -6.2978 -14.7514

JOB |

Energies

Energy Value Units
SCF Done: -1071.77884232 Eh

Energy Value Units
HF -1071.7788423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3943 3.7602 -0.5393 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4988 -139.7814 -147.1750 2.0050 -6.2978 -14.7514

JOB |

Energies

Energy Value Units
SCF Done: -1071.77884232 Eh

Energy Value Units
HF -1071.7788423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3943 3.7602 -0.5393 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4988 -139.7814 -147.1750 2.0050 -6.2978 -14.7514

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.85107407 Eh

Energy Value Units
HF -1071.8510741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3695 3.7283 -0.4300 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6606 -139.5744 -146.7814 2.0573 -6.0107 -14.7477

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