GENERAL INFO

Title: Etofenprox_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452644
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: -1195.57913922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 1.4584 0.6480 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6007 -165.0619 -160.6749 -6.3787 -6.3352 9.0391

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Energies

Energy Value Units
SCF Done: -1195.57913922 Eh
Zero-point correction 0.471182 Eh
Thermal correction to Energy 0.497117 Eh
Thermal correction to Enthalpy 0.498061 Eh
Thermal correction to Gibbs Free Energy 0.414394 Eh
Sum of electronic and zero-point Energies -1195.107957 Eh
Sum of electronic and thermal Energies -1195.082022 Eh
Sum of electronic and thermal Enthalpies -1195.081078 Eh
Sum of electronic and thermal Free Energies -1195.164745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 1.4584 0.6480 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6006 -165.0618 -160.6749 -6.3787 -6.3352 9.0391

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Energies

Energy Value Units
SCF Done: -1195.57913922 Eh

Energy Value Units
HF -1195.5791392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 1.4584 0.6480 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6006 -165.0618 -160.6749 -6.3787 -6.3352 9.0391

JOB |

Energies

Energy Value Units
SCF Done: -1195.57913922 Eh

Energy Value Units
HF -1195.5791392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 1.4584 0.6480 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6006 -165.0618 -160.6749 -6.3787 -6.3352 9.0391

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.66114887 Eh

Energy Value Units
HF -1195.6611489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7956 1.3163 0.5779 1.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1097 -165.0706 -160.6134 -6.1834 -6.0524 8.5923

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