GENERAL INFO

Title: Prallethrin_RR_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452868
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -964.384263383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8467 5.6170 1.3569 7.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6758 -132.9714 -129.2109 -20.6791 4.3765 -7.9748

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Energies

Energy Value Units
SCF Done: -964.384263383 Eh
Zero-point correction 0.383086 Eh
Thermal correction to Energy 0.407463 Eh
Thermal correction to Enthalpy 0.408407 Eh
Thermal correction to Gibbs Free Energy 0.326452 Eh
Sum of electronic and zero-point Energies -964.001178 Eh
Sum of electronic and thermal Energies -963.976800 Eh
Sum of electronic and thermal Enthalpies -963.975856 Eh
Sum of electronic and thermal Free Energies -964.057811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8467 5.6170 1.3569 7.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6758 -132.9714 -129.2109 -20.6791 4.3765 -7.9748

JOB |

Energies

Energy Value Units
SCF Done: -964.384263383 Eh

Energy Value Units
HF -964.3842634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8467 5.6170 1.3569 7.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6758 -132.9714 -129.2109 -20.6791 4.3765 -7.9748

JOB |

Energies

Energy Value Units
SCF Done: -964.384263383 Eh

Energy Value Units
HF -964.3842634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8467 5.6170 1.3569 7.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6758 -132.9714 -129.2109 -20.6791 4.3765 -7.9748

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.447086917 Eh

Energy Value Units
HF -964.4470869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7711 5.6415 1.3918 7.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4033 -132.8479 -129.1085 -20.7321 4.3149 -8.0099

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