GENERAL INFO

Title: Etofenprox_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452640
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H28O3
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: -1195.57944704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 1.3075 -2.6333 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1605 -155.2277 3.8076 -7.2956 3.4516

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Energies

Energy Value Units
SCF Done: -1195.57944704 Eh
Zero-point correction 0.471454 Eh
Thermal correction to Energy 0.497359 Eh
Thermal correction to Enthalpy 0.498303 Eh
Thermal correction to Gibbs Free Energy 0.414163 Eh
Sum of electronic and zero-point Energies -1195.107993 Eh
Sum of electronic and thermal Energies -1195.082088 Eh
Sum of electronic and thermal Enthalpies -1195.081144 Eh
Sum of electronic and thermal Free Energies -1195.165284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 1.3075 -2.6333 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1604 -155.2277 3.8076 -7.2956 3.4516

JOB |

Energies

Energy Value Units
SCF Done: -1195.57944704 Eh

Energy Value Units
HF -1195.579447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 1.3075 -2.6333 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1604 -155.2277 3.8077 -7.2956 3.4516

JOB |

Energies

Energy Value Units
SCF Done: -1195.57944704 Eh

Energy Value Units
HF -1195.579447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 1.3075 -2.6333 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1604 -155.2277 3.8077 -7.2956 3.4516

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.66134904 Eh

Energy Value Units
HF -1195.661349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8354 1.1755 -2.5291 2.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6123 -163.9003 -155.5247 3.8626 -6.7675 3.3912

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