GENERAL INFO

Title: Prallethrin_RS_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452874
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H24O3
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: -964.391778074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 2.6247 -4.7361 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1704 -126.4747 -142.0828 16.7745 -0.2916 -2.6887

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Energies

Energy Value Units
SCF Done: -964.391778074 Eh
Zero-point correction 0.383512 Eh
Thermal correction to Energy 0.407587 Eh
Thermal correction to Enthalpy 0.408531 Eh
Thermal correction to Gibbs Free Energy 0.329223 Eh
Sum of electronic and zero-point Energies -964.008266 Eh
Sum of electronic and thermal Energies -963.984191 Eh
Sum of electronic and thermal Enthalpies -963.983247 Eh
Sum of electronic and thermal Free Energies -964.062555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 2.6247 -4.7361 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1704 -126.4747 -142.0828 16.7745 -0.2916 -2.6887

JOB |

Energies

Energy Value Units
SCF Done: -964.391778074 Eh

Energy Value Units
HF -964.3917781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 2.6247 -4.7361 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1704 -126.4747 -142.0828 16.7745 -0.2916 -2.6887

JOB |

Energies

Energy Value Units
SCF Done: -964.391778074 Eh

Energy Value Units
HF -964.3917781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 2.6247 -4.7361 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1704 -126.4747 -142.0828 16.7745 -0.2916 -2.6887

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.454652457 Eh

Energy Value Units
HF -964.4546525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2380 2.6051 -4.7593 5.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9391 -126.2527 -141.9471 16.7145 -0.2485 -2.6282

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