GENERAL INFO

Title: Allethrin_RR_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452293
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: -965.655694087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 -3.1944 -4.6700 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1001 -130.1962 -140.9414 14.2913 6.1961 -0.9354

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Energies

Energy Value Units
SCF Done: -965.655694086 Eh
Zero-point correction 0.405913 Eh
Thermal correction to Energy 0.430962 Eh
Thermal correction to Enthalpy 0.431906 Eh
Thermal correction to Gibbs Free Energy 0.347979 Eh
Sum of electronic and zero-point Energies -965.249781 Eh
Sum of electronic and thermal Energies -965.224732 Eh
Sum of electronic and thermal Enthalpies -965.223788 Eh
Sum of electronic and thermal Free Energies -965.307715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 -3.1944 -4.6700 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1001 -130.1962 -140.9414 14.2913 6.1961 -0.9354

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Energies

Energy Value Units
SCF Done: -965.655694086 Eh

Energy Value Units
HF -965.6556941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 -3.1944 -4.6700 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1001 -130.1962 -140.9414 14.2913 6.1961 -0.9354

JOB |

Energies

Energy Value Units
SCF Done: -965.655694086 Eh

Energy Value Units
HF -965.6556941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 -3.1944 -4.6700 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1001 -130.1962 -140.9414 14.2913 6.1961 -0.9354

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.718887012 Eh

Energy Value Units
HF -965.718887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1091 -3.1927 -4.6940 6.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0618 -130.1648 -140.7209 14.2411 6.2554 -0.9120

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