GENERAL INFO

Title: Allethrin_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452284
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: -965.639901408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4453 3.9454 -1.1214 6.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0219 -135.5671 -137.5663 17.9078 -19.2441 2.9173

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Energies

Energy Value Units
SCF Done: -965.639901408 Eh
Zero-point correction 0.406232 Eh
Thermal correction to Energy 0.430989 Eh
Thermal correction to Enthalpy 0.431933 Eh
Thermal correction to Gibbs Free Energy 0.347972 Eh
Sum of electronic and zero-point Energies -965.233669 Eh
Sum of electronic and thermal Energies -965.208912 Eh
Sum of electronic and thermal Enthalpies -965.207968 Eh
Sum of electronic and thermal Free Energies -965.291930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4453 3.9454 -1.1214 6.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0219 -135.5671 -137.5663 17.9078 -19.2441 2.9173

JOB |

Energies

Energy Value Units
SCF Done: -965.639901408 Eh

Energy Value Units
HF -965.6399014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4453 3.9454 -1.1214 6.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0219 -135.5671 -137.5663 17.9078 -19.2441 2.9173

JOB |

Energies

Energy Value Units
SCF Done: -965.639901408 Eh

Energy Value Units
HF -965.6399014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4453 3.9454 -1.1214 6.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0219 -135.5671 -137.5663 17.9078 -19.2441 2.9173

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.702734181 Eh

Energy Value Units
HF -965.7027342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3809 3.9306 -1.0739 5.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8471 -135.4666 -137.3883 17.7350 -19.0737 2.8617

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