GENERAL INFO

Title: Allethrin_CONF177_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452277
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -965.648762741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 5.2479 3.0190 6.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4063 -137.3609 -138.2004 23.1461 1.3379 -4.4971

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Energies

Energy Value Units
SCF Done: -965.648762741 Eh
Zero-point correction 0.406560 Eh
Thermal correction to Energy 0.431402 Eh
Thermal correction to Enthalpy 0.432346 Eh
Thermal correction to Gibbs Free Energy 0.348783 Eh
Sum of electronic and zero-point Energies -965.242203 Eh
Sum of electronic and thermal Energies -965.217360 Eh
Sum of electronic and thermal Enthalpies -965.216416 Eh
Sum of electronic and thermal Free Energies -965.299979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 5.2479 3.0190 6.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4063 -137.3609 -138.2004 23.1461 1.3379 -4.4971

JOB |

Energies

Energy Value Units
SCF Done: -965.648762741 Eh

Energy Value Units
HF -965.6487627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 5.2479 3.0190 6.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4063 -137.3609 -138.2004 23.1461 1.3379 -4.4971

JOB |

Energies

Energy Value Units
SCF Done: -965.648762741 Eh

Energy Value Units
HF -965.6487627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 5.2479 3.0190 6.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4063 -137.3609 -138.2004 23.1461 1.3379 -4.4971

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.711851669 Eh

Energy Value Units
HF -965.7118517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7754 5.2318 3.0374 6.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1252 -137.2091 -138.1739 22.9402 1.3569 -4.4239

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