GENERAL INFO

Title: Fenvalerate_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452677
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: -1706.96442057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 -0.7723 -4.5052 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3575 -188.1679 -209.6590 -6.0442 7.3689 14.8868

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Energies

Energy Value Units
SCF Done: -1706.96442057 Eh
Zero-point correction 0.409067 Eh
Thermal correction to Energy 0.436386 Eh
Thermal correction to Enthalpy 0.437331 Eh
Thermal correction to Gibbs Free Energy 0.347220 Eh
Sum of electronic and zero-point Energies -1706.555354 Eh
Sum of electronic and thermal Energies -1706.528034 Eh
Sum of electronic and thermal Enthalpies -1706.527090 Eh
Sum of electronic and thermal Free Energies -1706.617201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 -0.7724 -4.5052 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3575 -188.1679 -209.6591 -6.0442 7.3689 14.8868

JOB |

Energies

Energy Value Units
SCF Done: -1706.96442057 Eh

Energy Value Units
HF -1706.9644206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 -0.7723 -4.5052 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3575 -188.1679 -209.6590 -6.0442 7.3689 14.8868

JOB |

Energies

Energy Value Units
SCF Done: -1706.96442057 Eh

Energy Value Units
HF -1706.9644206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 -0.7723 -4.5052 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3575 -188.1679 -209.6590 -6.0442 7.3689 14.8868

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.05543671 Eh

Energy Value Units
HF -1707.0554367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0709 -0.6954 -4.4789 4.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7833 -188.0442 -209.3690 -5.5869 7.7734 14.6817

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