GENERAL INFO

Title: Allethrin_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452286
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H26O3
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: -965.639687971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8890 4.1981 -1.0286 6.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7618 -138.1131 -135.5755 -23.8739 -7.3777 -7.0390

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Energies

Energy Value Units
SCF Done: -965.639687971 Eh
Zero-point correction 0.406408 Eh
Thermal correction to Energy 0.431107 Eh
Thermal correction to Enthalpy 0.432051 Eh
Thermal correction to Gibbs Free Energy 0.349047 Eh
Sum of electronic and zero-point Energies -965.233280 Eh
Sum of electronic and thermal Energies -965.208581 Eh
Sum of electronic and thermal Enthalpies -965.207637 Eh
Sum of electronic and thermal Free Energies -965.290641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8890 4.1981 -1.0286 6.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7618 -138.1131 -135.5755 -23.8739 -7.3777 -7.0390

JOB |

Energies

Energy Value Units
SCF Done: -965.639687971 Eh

Energy Value Units
HF -965.639688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8890 4.1981 -1.0286 6.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7618 -138.1131 -135.5755 -23.8739 -7.3777 -7.0390

JOB |

Energies

Energy Value Units
SCF Done: -965.639687971 Eh

Energy Value Units
HF -965.639688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8890 4.1981 -1.0286 6.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7618 -138.1131 -135.5755 -23.8739 -7.3777 -7.0390

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.702543219 Eh

Energy Value Units
HF -965.7025432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8340 4.1648 -1.0850 6.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7017 -137.9630 -135.3475 -23.6492 -7.1903 -6.9905

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