GENERAL INFO

Title: Etofenprox_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452643
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

JOB |

Energies

Energy Value Units
SCF Done: -1195.57913921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 1.4594 0.6477 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5931 -165.0663 -160.6742 -6.3779 -6.3365 9.0380

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Energies

Energy Value Units
SCF Done: -1195.57913921 Eh
Zero-point correction 0.471183 Eh
Thermal correction to Energy 0.497118 Eh
Thermal correction to Enthalpy 0.498062 Eh
Thermal correction to Gibbs Free Energy 0.414396 Eh
Sum of electronic and zero-point Energies -1195.107956 Eh
Sum of electronic and thermal Energies -1195.082021 Eh
Sum of electronic and thermal Enthalpies -1195.081077 Eh
Sum of electronic and thermal Free Energies -1195.164744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 1.4594 0.6477 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5931 -165.0663 -160.6742 -6.3779 -6.3365 9.0380

JOB |

Energies

Energy Value Units
SCF Done: -1195.57913921 Eh

Energy Value Units
HF -1195.5791392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 1.4594 0.6477 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5931 -165.0663 -160.6742 -6.3779 -6.3365 9.0380

JOB |

Energies

Energy Value Units
SCF Done: -1195.57913921 Eh

Energy Value Units
HF -1195.5791392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 1.4594 0.6477 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5931 -165.0663 -160.6742 -6.3779 -6.3365 9.0380

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.66114879 Eh

Energy Value Units
HF -1195.6611488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 1.3172 0.5776 1.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1023 -165.0748 -160.6127 -6.1827 -6.0537 8.5912

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