GENERAL INFO

Title: Allethrin_RR_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452295
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H26O3
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

JOB |

Energies

Energy Value Units
SCF Done: -965.655694274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1537 -3.1983 -4.6726 6.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1125 -130.1940 -140.9549 14.2895 6.2083 -0.9502

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Energies

Energy Value Units
SCF Done: -965.655694274 Eh
Zero-point correction 0.405912 Eh
Thermal correction to Energy 0.430963 Eh
Thermal correction to Enthalpy 0.431907 Eh
Thermal correction to Gibbs Free Energy 0.347957 Eh
Sum of electronic and zero-point Energies -965.249782 Eh
Sum of electronic and thermal Energies -965.224732 Eh
Sum of electronic and thermal Enthalpies -965.223787 Eh
Sum of electronic and thermal Free Energies -965.307737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1537 -3.1983 -4.6726 6.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1125 -130.1940 -140.9549 14.2895 6.2083 -0.9502

JOB |

Energies

Energy Value Units
SCF Done: -965.655694274 Eh

Energy Value Units
HF -965.6556943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1537 -3.1983 -4.6726 6.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1125 -130.1940 -140.9549 14.2895 6.2083 -0.9502

JOB |

Energies

Energy Value Units
SCF Done: -965.655694274 Eh

Energy Value Units
HF -965.6556943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1537 -3.1983 -4.6726 6.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1125 -130.1940 -140.9549 14.2895 6.2083 -0.9502

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.718888230 Eh

Energy Value Units
HF -965.7188882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1148 -3.1967 -4.6965 6.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0748 -130.1625 -140.7340 14.2392 6.2675 -0.9269

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