GENERAL INFO

Title: Prallethrin_RS_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452882
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: -964.384719957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4799 5.5360 6.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7024 -124.2083 -142.4767 -17.3492 2.9100 -5.2731

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Energies

Energy Value Units
SCF Done: -964.384719957 Eh
Zero-point correction 0.383259 Eh
Thermal correction to Energy 0.407364 Eh
Thermal correction to Enthalpy 0.408308 Eh
Thermal correction to Gibbs Free Energy 0.328955 Eh
Sum of electronic and zero-point Energies -964.001461 Eh
Sum of electronic and thermal Energies -963.977356 Eh
Sum of electronic and thermal Enthalpies -963.976412 Eh
Sum of electronic and thermal Free Energies -964.055765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4799 5.5360 6.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7024 -124.2083 -142.4767 -17.3492 2.9100 -5.2731

JOB |

Energies

Energy Value Units
SCF Done: -964.384719958 Eh

Energy Value Units
HF -964.38472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4799 5.5360 6.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7024 -124.2083 -142.4767 -17.3492 2.9100 -5.2731

JOB |

Energies

Energy Value Units
SCF Done: -964.384719958 Eh

Energy Value Units
HF -964.38472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4799 5.5360 6.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7024 -124.2083 -142.4767 -17.3492 2.9100 -5.2731

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.447401568 Eh

Energy Value Units
HF -964.4474016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7908 -2.4658 5.5727 6.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4839 -123.9905 -142.3493 -17.3361 2.8621 -5.2209

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