GENERAL INFO

Title: Etofenprox_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452642
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: -1195.57944733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 1.3077 -2.6344 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1623 -155.2321 -3.8110 7.2949 3.4485

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Energies

Energy Value Units
SCF Done: -1195.57944733 Eh
Zero-point correction 0.471461 Eh
Thermal correction to Energy 0.497362 Eh
Thermal correction to Enthalpy 0.498306 Eh
Thermal correction to Gibbs Free Energy 0.414199 Eh
Sum of electronic and zero-point Energies -1195.107986 Eh
Sum of electronic and thermal Energies -1195.082086 Eh
Sum of electronic and thermal Enthalpies -1195.081142 Eh
Sum of electronic and thermal Free Energies -1195.165249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 1.3077 -2.6344 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1623 -155.2321 -3.8110 7.2949 3.4485

JOB |

Energies

Energy Value Units
SCF Done: -1195.57944733 Eh

Energy Value Units
HF -1195.5794473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 1.3077 -2.6344 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1623 -155.2321 -3.8110 7.2949 3.4485

JOB |

Energies

Energy Value Units
SCF Done: -1195.57944733 Eh

Energy Value Units
HF -1195.5794473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 1.3077 -2.6344 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5427 -164.1623 -155.2321 -3.8110 7.2949 3.4485

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.66134891 Eh

Energy Value Units
HF -1195.6613489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8347 1.1757 -2.5302 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6125 -163.9022 -155.5289 -3.8658 6.7668 3.3883

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