GENERAL INFO

Title: Prallethrin_RR_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452862
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: -964.392711218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3072 5.0772 0.0434 6.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5310 -137.2265 -127.1528 -17.3110 9.1064 -4.2247

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Energies

Energy Value Units
SCF Done: -964.392711217 Eh
Zero-point correction 0.382846 Eh
Thermal correction to Energy 0.407437 Eh
Thermal correction to Enthalpy 0.408382 Eh
Thermal correction to Gibbs Free Energy 0.325541 Eh
Sum of electronic and zero-point Energies -964.009865 Eh
Sum of electronic and thermal Energies -963.985274 Eh
Sum of electronic and thermal Enthalpies -963.984330 Eh
Sum of electronic and thermal Free Energies -964.067170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3072 5.0772 0.0434 6.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5310 -137.2265 -127.1528 -17.3110 9.1064 -4.2247

JOB |

Energies

Energy Value Units
SCF Done: -964.392711217 Eh

Energy Value Units
HF -964.3927112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3072 5.0772 0.0434 6.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5310 -137.2265 -127.1528 -17.3110 9.1064 -4.2247

JOB |

Energies

Energy Value Units
SCF Done: -964.392711217 Eh

Energy Value Units
HF -964.3927112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3072 5.0772 0.0434 6.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5310 -137.2265 -127.1528 -17.3110 9.1064 -4.2247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.455771172 Eh

Energy Value Units
HF -964.4557712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2387 5.0918 0.0672 6.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2838 -137.1318 -127.0227 -17.3248 9.0259 -4.2777

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