GENERAL INFO

Title: Esfenvalerate_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452625
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: -1706.96579081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 -1.1537 -4.3515 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4584 -170.9210 -196.8950 -5.3763 -7.1655 -2.4549

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Energies

Energy Value Units
SCF Done: -1706.96579081 Eh
Zero-point correction 0.409188 Eh
Thermal correction to Energy 0.436368 Eh
Thermal correction to Enthalpy 0.437312 Eh
Thermal correction to Gibbs Free Energy 0.349020 Eh
Sum of electronic and zero-point Energies -1706.556603 Eh
Sum of electronic and thermal Energies -1706.529423 Eh
Sum of electronic and thermal Enthalpies -1706.528479 Eh
Sum of electronic and thermal Free Energies -1706.616771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 -1.1537 -4.3515 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4584 -170.9210 -196.8950 -5.3763 -7.1655 -2.4549

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Energies

Energy Value Units
SCF Done: -1706.96579081 Eh

Energy Value Units
HF -1706.9657908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 -1.1537 -4.3514 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4584 -170.9210 -196.8950 -5.3763 -7.1655 -2.4549

JOB |

Energies

Energy Value Units
SCF Done: -1706.96579081 Eh

Energy Value Units
HF -1706.9657908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 -1.1537 -4.3514 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4584 -170.9210 -196.8950 -5.3763 -7.1655 -2.4549

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.05660474 Eh

Energy Value Units
HF -1707.0566047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5487 -1.1878 -4.2158 4.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4870 -170.5935 -196.5809 -5.8401 -7.3469 -2.3687

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