GENERAL INFO

Title: Allethrin_RR_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452292
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

JOB |

Energies

Energy Value Units
SCF Done: -965.655694207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -3.1968 -4.6716 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1076 -130.1967 -140.9487 14.2909 6.2034 -0.9438

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Energies

Energy Value Units
SCF Done: -965.655694206 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 0.347974 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 -965.307720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -3.1968 -4.6716 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1076 -130.1967 -140.9487 14.2909 6.2034 -0.9438

JOB |

Energies

Energy Value Units
SCF Done: -965.655694207 Eh

Energy Value Units
HF -965.6556942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -3.1968 -4.6716 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1076 -130.1967 -140.9487 14.2909 6.2034 -0.9438

JOB |

Energies

Energy Value Units
SCF Done: -965.655694207 Eh

Energy Value Units
HF -965.6556942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -3.1968 -4.6716 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1076 -130.1967 -140.9487 14.2909 6.2034 -0.9438

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.718887654 Eh

Energy Value Units
HF -965.7188877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1126 -3.1951 -4.6955 6.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0696 -130.1652 -140.7280 14.2406 6.2626 -0.9205

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