GENERAL INFO

Title: Esfenvalerate_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452628
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: -1706.96612628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 3.3679 -0.6495 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7544 -193.8942 -176.8027 -22.6331 -6.0801 -8.9077

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Energies

Energy Value Units
SCF Done: -1706.96612627 Eh
Zero-point correction 0.409497 Eh
Thermal correction to Energy 0.436603 Eh
Thermal correction to Enthalpy 0.437548 Eh
Thermal correction to Gibbs Free Energy 0.349677 Eh
Sum of electronic and zero-point Energies -1706.556629 Eh
Sum of electronic and thermal Energies -1706.529523 Eh
Sum of electronic and thermal Enthalpies -1706.528579 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
0.5028 3.3679 -0.6495 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7544 -193.8942 -176.8027 -22.6331 -6.0801 -8.9077

JOB |

Energies

Energy Value Units
SCF Done: -1706.96612627 Eh

Energy Value Units
HF -1706.9661263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 3.3679 -0.6495 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7544 -193.8942 -176.8027 -22.6331 -6.0801 -8.9077

JOB |

Energies

Energy Value Units
SCF Done: -1706.96612627 Eh

Energy Value Units
HF -1706.9661263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 3.3679 -0.6495 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7544 -193.8942 -176.8027 -22.6331 -6.0801 -8.9077

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.05688917 Eh

Energy Value Units
HF -1707.0568892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5589 3.3673 -0.5619 3.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1743 -193.3781 -176.8709 -23.0588 -5.7283 -8.7444

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