GENERAL INFO

Title: Prallethrin_RS_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452883
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: -964.382391845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 2.8415 -2.2082 7.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1747 -129.4039 -130.6646 18.6040 10.0630 -3.1319

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Energies

Energy Value Units
SCF Done: -964.382391845 Eh
Zero-point correction 0.382907 Eh
Thermal correction to Energy 0.407183 Eh
Thermal correction to Enthalpy 0.408127 Eh
Thermal correction to Gibbs Free Energy 0.326334 Eh
Sum of electronic and zero-point Energies -963.999484 Eh
Sum of electronic and thermal Energies -963.975209 Eh
Sum of electronic and thermal Enthalpies -963.974264 Eh
Sum of electronic and thermal Free Energies -964.056058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 2.8415 -2.2082 7.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1747 -129.4039 -130.6646 18.6040 10.0630 -3.1319

JOB |

Energies

Energy Value Units
SCF Done: -964.382391845 Eh

Energy Value Units
HF -964.3823918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 2.8415 -2.2082 7.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1747 -129.4039 -130.6646 18.6040 10.0630 -3.1319

JOB |

Energies

Energy Value Units
SCF Done: -964.382391845 Eh

Energy Value Units
HF -964.3823918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2798 2.8415 -2.2082 7.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1747 -129.4039 -130.6646 18.6040 10.0630 -3.1319

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.445087342 Eh

Energy Value Units
HF -964.4450873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2352 2.7975 -2.2672 7.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7955 -129.3408 -130.4863 18.4828 9.9637 -3.0568

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