GENERAL INFO

Title: Empenthrin-EZ_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452617
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C18H26O2
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: -852.201554067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2874 -0.8650 2.6654 2.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1523 -118.1013 -123.9526 0.0418 -1.0314 0.7928

JOB |

Energies

Energy Value Units
SCF Done: -852.201554067 Eh
Zero-point correction 0.393778 Eh
Thermal correction to Energy 0.417989 Eh
Thermal correction to Enthalpy 0.418933 Eh
Thermal correction to Gibbs Free Energy 0.337487 Eh
Sum of electronic and zero-point Energies -851.807776 Eh
Sum of electronic and thermal Energies -851.783566 Eh
Sum of electronic and thermal Enthalpies -851.782621 Eh
Sum of electronic and thermal Free Energies -851.864067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2874 -0.8650 2.6654 2.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1523 -118.1013 -123.9526 0.0418 -1.0314 0.7928

JOB |

Energies

Energy Value Units
SCF Done: -852.201554067 Eh

Energy Value Units
HF -852.2015541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2874 -0.8650 2.6654 2.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1523 -118.1013 -123.9526 0.0418 -1.0314 0.7928

JOB |

Energies

Energy Value Units
SCF Done: -852.201554067 Eh

Energy Value Units
HF -852.2015541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2874 -0.8650 2.6654 2.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1523 -118.1013 -123.9526 0.0418 -1.0314 0.7928

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.257530417 Eh

Energy Value Units
HF -852.2575304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2903 -0.8141 2.6869 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3486 -117.9524 -123.8927 0.0263 -1.1136 0.8164

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