GENERAL INFO

Title: Esfenvalerate_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452626
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: -1706.96532724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -1.6659 -4.2316 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4242 -184.1300 -193.0511 -14.7297 -4.7295 -9.0639

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Energies

Energy Value Units
SCF Done: -1706.96532724 Eh
Zero-point correction 0.409305 Eh
Thermal correction to Energy 0.436493 Eh
Thermal correction to Enthalpy 0.437438 Eh
Thermal correction to Gibbs Free Energy 0.348994 Eh
Sum of electronic and zero-point Energies -1706.556022 Eh
Sum of electronic and thermal Energies -1706.528834 Eh
Sum of electronic and thermal Enthalpies -1706.527890 Eh
Sum of electronic and thermal Free Energies -1706.616334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -1.6659 -4.2316 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4242 -184.1300 -193.0511 -14.7298 -4.7295 -9.0639

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Energies

Energy Value Units
SCF Done: -1706.96532724 Eh

Energy Value Units
HF -1706.9653272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -1.6659 -4.2316 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4242 -184.1300 -193.0511 -14.7297 -4.7295 -9.0639

JOB |

Energies

Energy Value Units
SCF Done: -1706.96532724 Eh

Energy Value Units
HF -1706.9653272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -1.6659 -4.2316 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4242 -184.1300 -193.0511 -14.7297 -4.7295 -9.0639

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.05603178 Eh

Energy Value Units
HF -1707.0560318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -1.7168 -4.0844 4.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6130 -183.8953 -192.7658 -15.0548 -4.8804 -8.9461

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