GENERAL INFO

Title: Prallethrin_RR_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452861
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

JOB |

Energies

Energy Value Units
SCF Done: -964.392328103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6372 1.7859 0.9171 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4768 -127.6623 -131.5522 5.8745 16.3189 1.5871

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Energies

Energy Value Units
SCF Done: -964.392328103 Eh
Zero-point correction 0.383283 Eh
Thermal correction to Energy 0.407641 Eh
Thermal correction to Enthalpy 0.408585 Eh
Thermal correction to Gibbs Free Energy 0.326682 Eh
Sum of electronic and zero-point Energies -964.009045 Eh
Sum of electronic and thermal Energies -963.984687 Eh
Sum of electronic and thermal Enthalpies -963.983743 Eh
Sum of electronic and thermal Free Energies -964.065646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6372 1.7859 0.9171 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4769 -127.6623 -131.5522 5.8745 16.3189 1.5871

JOB |

Energies

Energy Value Units
SCF Done: -964.392328103 Eh

Energy Value Units
HF -964.3923281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6372 1.7859 0.9171 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4768 -127.6623 -131.5522 5.8745 16.3189 1.5871

JOB |

Energies

Energy Value Units
SCF Done: -964.392328103 Eh

Energy Value Units
HF -964.3923281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6372 1.7859 0.9171 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4768 -127.6623 -131.5522 5.8745 16.3189 1.5871

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.455404152 Eh

Energy Value Units
HF -964.4554042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5722 1.7853 0.8763 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0784 -127.6968 -131.3820 5.9516 16.1549 1.6473

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