GENERAL INFO

Title: Allethrin_RS_CONF156_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452307
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: -965.646525698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0398 -5.4707 -2.3968 6.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5615 -138.6545 -133.2990 16.3504 -2.0926 0.7766

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Energies

Energy Value Units
SCF Done: -965.646525698 Eh
Zero-point correction 0.406434 Eh
Thermal correction to Energy 0.431090 Eh
Thermal correction to Enthalpy 0.432034 Eh
Thermal correction to Gibbs Free Energy 0.349775 Eh
Sum of electronic and zero-point Energies -965.240092 Eh
Sum of electronic and thermal Energies -965.215436 Eh
Sum of electronic and thermal Enthalpies -965.214491 Eh
Sum of electronic and thermal Free Energies -965.296751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0398 -5.4707 -2.3968 6.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5615 -138.6545 -133.2989 16.3504 -2.0926 0.7766

JOB |

Energies

Energy Value Units
SCF Done: -965.646525698 Eh

Energy Value Units
HF -965.6465257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0398 -5.4707 -2.3968 6.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5615 -138.6545 -133.2990 16.3504 -2.0926 0.7766

JOB |

Energies

Energy Value Units
SCF Done: -965.646525698 Eh

Energy Value Units
HF -965.6465257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0398 -5.4707 -2.3968 6.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5615 -138.6545 -133.2990 16.3504 -2.0926 0.7766

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.709456492 Eh

Energy Value Units
HF -965.7094565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9974 -5.4724 -2.4446 6.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4176 -138.5137 -133.1059 16.2729 -2.0629 0.7852

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