GENERAL INFO

Title: Imiprothrin_RS_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452752
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: -1071.77864581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 2.5924 -1.1549 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8643 -130.0334 -156.4622 1.1515 8.4971 7.0840

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Energies

Energy Value Units
SCF Done: -1071.77864581 Eh
Zero-point correction 0.367196 Eh
Thermal correction to Energy 0.391384 Eh
Thermal correction to Enthalpy 0.392328 Eh
Thermal correction to Gibbs Free Energy 0.313094 Eh
Sum of electronic and zero-point Energies -1071.411449 Eh
Sum of electronic and thermal Energies -1071.387262 Eh
Sum of electronic and thermal Enthalpies -1071.386318 Eh
Sum of electronic and thermal Free Energies -1071.465552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 2.5924 -1.1549 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8643 -130.0334 -156.4622 1.1515 8.4971 7.0840

JOB |

Energies

Energy Value Units
SCF Done: -1071.77864581 Eh

Energy Value Units
HF -1071.7786458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 2.5924 -1.1549 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8643 -130.0334 -156.4622 1.1515 8.4971 7.0840

JOB |

Energies

Energy Value Units
SCF Done: -1071.77864581 Eh

Energy Value Units
HF -1071.7786458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3645 2.5924 -1.1549 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8643 -130.0334 -156.4622 1.1515 8.4971 7.0840

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1071.85067833 Eh

Energy Value Units
HF -1071.8506783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3009 2.5610 -1.2576 3.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9736 -129.8213 -156.0386 1.1161 8.3528 7.1519

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