GENERAL INFO

Title: Allethrin_RS_CONF120_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452313
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

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Energies

Energy Value Units
SCF Done: -965.640288512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9139 6.0653 -1.6434 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6096 -142.4672 -138.7244 -10.9795 17.9332 -5.5869

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Energies

Energy Value Units
SCF Done: -965.640288512 Eh
Zero-point correction 0.406793 Eh
Thermal correction to Energy 0.431308 Eh
Thermal correction to Enthalpy 0.432252 Eh
Thermal correction to Gibbs Free Energy 0.350961 Eh
Sum of electronic and zero-point Energies -965.233496 Eh
Sum of electronic and thermal Energies -965.208980 Eh
Sum of electronic and thermal Enthalpies -965.208036 Eh
Sum of electronic and thermal Free Energies -965.289327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9139 6.0654 -1.6434 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6096 -142.4672 -138.7244 -10.9795 17.9332 -5.5869

JOB |

Energies

Energy Value Units
SCF Done: -965.640288512 Eh

Energy Value Units
HF -965.6402885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9139 6.0653 -1.6434 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6096 -142.4672 -138.7244 -10.9795 17.9332 -5.5869

JOB |

Energies

Energy Value Units
SCF Done: -965.640288512 Eh

Energy Value Units
HF -965.6402885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9139 6.0653 -1.6434 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6096 -142.4672 -138.7244 -10.9795 17.9332 -5.5869

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.703030529 Eh

Energy Value Units
HF -965.7030305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8933 6.0957 -1.6219 6.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3962 -142.4329 -138.5116 -10.8743 17.8819 -5.6140

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