GENERAL INFO

Title: Prallethrin_RS_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452879
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: -964.384720048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4796 5.5349 6.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7115 -124.2065 -142.4632 -17.3521 2.9128 -5.2846

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Energies

Energy Value Units
SCF Done: -964.384720048 Eh
Zero-point correction 0.383255 Eh
Thermal correction to Energy 0.407363 Eh
Thermal correction to Enthalpy 0.408307 Eh
Thermal correction to Gibbs Free Energy 0.328946 Eh
Sum of electronic and zero-point Energies -964.001465 Eh
Sum of electronic and thermal Energies -963.977357 Eh
Sum of electronic and thermal Enthalpies -963.976413 Eh
Sum of electronic and thermal Free Energies -964.055774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4796 5.5349 6.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7115 -124.2065 -142.4632 -17.3521 2.9128 -5.2846

JOB |

Energies

Energy Value Units
SCF Done: -964.384720048 Eh

Energy Value Units
HF -964.38472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4796 5.5349 6.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7115 -124.2065 -142.4632 -17.3521 2.9128 -5.2846

JOB |

Energies

Energy Value Units
SCF Done: -964.384720048 Eh

Energy Value Units
HF -964.38472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 -2.4796 5.5349 6.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7115 -124.2065 -142.4632 -17.3521 2.9128 -5.2846

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.447402019 Eh

Energy Value Units
HF -964.447402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7908 -2.4655 5.5716 6.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4928 -123.9886 -142.3359 -17.3392 2.8650 -5.2325

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