GENERAL INFO

Title: Prallethrin_RR_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452864
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: -964.383577811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6077 2.3751 -0.4064 7.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6575 -126.2444 -135.5529 11.8245 14.6509 -2.6429

JOB |

Energies

Energy Value Units
SCF Done: -964.383577811 Eh
Zero-point correction 0.382881 Eh
Thermal correction to Energy 0.407332 Eh
Thermal correction to Enthalpy 0.408276 Eh
Thermal correction to Gibbs Free Energy 0.325580 Eh
Sum of electronic and zero-point Energies -964.000697 Eh
Sum of electronic and thermal Energies -963.976246 Eh
Sum of electronic and thermal Enthalpies -963.975302 Eh
Sum of electronic and thermal Free Energies -964.057998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6077 2.3751 -0.4064 7.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6575 -126.2444 -135.5529 11.8245 14.6509 -2.6429

JOB |

Energies

Energy Value Units
SCF Done: -964.383577811 Eh

Energy Value Units
HF -964.3835778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6077 2.3751 -0.4064 7.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6575 -126.2444 -135.5529 11.8245 14.6509 -2.6429

JOB |

Energies

Energy Value Units
SCF Done: -964.383577811 Eh

Energy Value Units
HF -964.3835778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6077 2.3751 -0.4064 7.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6575 -126.2444 -135.5529 11.8245 14.6509 -2.6429

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -964.446404338 Eh

Energy Value Units
HF -964.4464043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5487 2.3653 -0.4703 6.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3756 -126.2062 -135.3576 11.8836 14.4009 -2.5654

Report data Creative Commons License
This HTML file Creative Commons License