GENERAL INFO

Title: Esfenvalerate_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452629
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H22ClNO3
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: -1706.96612626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5024 3.3676 -0.6506 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7547 -193.8950 -176.7999 -22.6337 -6.0757 -8.9053

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Energies

Energy Value Units
SCF Done: -1706.96612626 Eh
Zero-point correction 0.409498 Eh
Thermal correction to Energy 0.436605 Eh
Thermal correction to Enthalpy 0.437549 Eh
Thermal correction to Gibbs Free Energy 0.349677 Eh
Sum of electronic and zero-point Energies -1706.556628 Eh
Sum of electronic and thermal Energies -1706.529522 Eh
Sum of electronic and thermal Enthalpies -1706.528578 Eh
Sum of electronic and thermal Free Energies -1706.616450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5024 3.3676 -0.6506 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7547 -193.8950 -176.7999 -22.6337 -6.0757 -8.9053

JOB |

Energies

Energy Value Units
SCF Done: -1706.96612626 Eh

Energy Value Units
HF -1706.9661263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5024 3.3676 -0.6506 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7547 -193.8950 -176.7999 -22.6337 -6.0757 -8.9053

JOB |

Energies

Energy Value Units
SCF Done: -1706.96612626 Eh

Energy Value Units
HF -1706.9661263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5024 3.3676 -0.6506 3.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7547 -193.8950 -176.7999 -22.6337 -6.0757 -8.9053

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.05688979 Eh

Energy Value Units
HF -1707.0568898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5585 3.3670 -0.5631 3.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1746 -193.3789 -176.8681 -23.0593 -5.7238 -8.7421

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