GENERAL INFO

Title: Fenvalerate_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452678
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: -1706.96568002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1636 -1.8859 0.3102 2.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2601 -203.5394 -171.3509 2.8187 -2.3331 17.3284

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Energies

Energy Value Units
SCF Done: -1706.96568002 Eh
Zero-point correction 0.409042 Eh
Thermal correction to Energy 0.436295 Eh
Thermal correction to Enthalpy 0.437239 Eh
Thermal correction to Gibbs Free Energy 0.348158 Eh
Sum of electronic and zero-point Energies -1706.556638 Eh
Sum of electronic and thermal Energies -1706.529385 Eh
Sum of electronic and thermal Enthalpies -1706.528441 Eh
Sum of electronic and thermal Free Energies -1706.617522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1636 -1.8859 0.3102 2.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2601 -203.5394 -171.3509 2.8187 -2.3331 17.3284

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Energies

Energy Value Units
SCF Done: -1706.96568002 Eh

Energy Value Units
HF -1706.96568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1636 -1.8859 0.3102 2.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2601 -203.5394 -171.3509 2.8187 -2.3331 17.3284

JOB |

Energies

Energy Value Units
SCF Done: -1706.96568002 Eh

Energy Value Units
HF -1706.96568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1636 -1.8859 0.3102 2.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2601 -203.5394 -171.3509 2.8187 -2.3331 17.3284

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.05667129 Eh

Energy Value Units
HF -1707.0566713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1484 -2.0088 0.3424 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9083 -203.3475 -171.3428 2.8465 -1.8079 17.0642

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