GENERAL INFO

Title: Fenvalerate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452676
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: -1706.96569655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -2.1426 -3.9640 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8693 -191.9896 -188.1954 -17.2954 -2.3329 -16.4184

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Energies

Energy Value Units
SCF Done: -1706.96569655 Eh
Zero-point correction 0.409194 Eh
Thermal correction to Energy 0.436358 Eh
Thermal correction to Enthalpy 0.437303 Eh
Thermal correction to Gibbs Free Energy 0.349145 Eh
Sum of electronic and zero-point Energies -1706.556503 Eh
Sum of electronic and thermal Energies -1706.529338 Eh
Sum of electronic and thermal Enthalpies -1706.528394 Eh
Sum of electronic and thermal Free Energies -1706.616551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -2.1426 -3.9640 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8693 -191.9896 -188.1954 -17.2954 -2.3330 -16.4184

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Energies

Energy Value Units
SCF Done: -1706.96569655 Eh

Energy Value Units
HF -1706.9656966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -2.1426 -3.9640 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8693 -191.9896 -188.1954 -17.2954 -2.3329 -16.4184

JOB |

Energies

Energy Value Units
SCF Done: -1706.96569655 Eh

Energy Value Units
HF -1706.9656966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3431 -2.1426 -3.9640 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8693 -191.9896 -188.1954 -17.2954 -2.3329 -16.4184

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.05655711 Eh

Energy Value Units
HF -1707.0565571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3222 -2.2143 -3.8311 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1589 -191.8200 -187.9270 -17.5208 -2.4650 -16.2371

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