GENERAL INFO

Title: Etofenprox_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452641
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: -1195.57976075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6708 1.9343 4.1217 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1697 -166.0219 -164.3989 -7.7461 0.4432 0.6799

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Energies

Energy Value Units
SCF Done: -1195.57976075 Eh
Zero-point correction 0.471456 Eh
Thermal correction to Energy 0.497287 Eh
Thermal correction to Enthalpy 0.498231 Eh
Thermal correction to Gibbs Free Energy 0.414970 Eh
Sum of electronic and zero-point Energies -1195.108305 Eh
Sum of electronic and thermal Energies -1195.082474 Eh
Sum of electronic and thermal Enthalpies -1195.081529 Eh
Sum of electronic and thermal Free Energies -1195.164791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6708 1.9343 4.1217 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1697 -166.0219 -164.3989 -7.7461 0.4432 0.6799

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Energies

Energy Value Units
SCF Done: -1195.57976075 Eh

Energy Value Units
HF -1195.5797607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6708 1.9343 4.1217 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1697 -166.0219 -164.3989 -7.7461 0.4432 0.6799

JOB |

Energies

Energy Value Units
SCF Done: -1195.57976075 Eh

Energy Value Units
HF -1195.5797607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6708 1.9343 4.1217 4.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1697 -166.0219 -164.3989 -7.7461 0.4432 0.6799

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.66173140 Eh

Energy Value Units
HF -1195.6617314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6814 1.7937 3.8687 4.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7586 -165.9493 -164.1538 -7.4905 0.3611 0.6585

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