GENERAL INFO

Title: Bioallethrin_CONF147_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452367
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: -965.648557240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 2.5906 -0.1357 5.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4087 -127.4661 -138.8371 14.7527 12.0953 -4.1252

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Energies

Energy Value Units
SCF Done: -965.648557240 Eh
Zero-point correction 0.406871 Eh
Thermal correction to Energy 0.431536 Eh
Thermal correction to Enthalpy 0.432481 Eh
Thermal correction to Gibbs Free Energy 0.349252 Eh
Sum of electronic and zero-point Energies -965.241687 Eh
Sum of electronic and thermal Energies -965.217021 Eh
Sum of electronic and thermal Enthalpies -965.216077 Eh
Sum of electronic and thermal Free Energies -965.299305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 2.5906 -0.1357 5.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4087 -127.4661 -138.8371 14.7527 12.0953 -4.1252

JOB |

Energies

Energy Value Units
SCF Done: -965.648557240 Eh

Energy Value Units
HF -965.6485572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 2.5906 -0.1357 5.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4087 -127.4661 -138.8371 14.7527 12.0953 -4.1252

JOB |

Energies

Energy Value Units
SCF Done: -965.648557240 Eh

Energy Value Units
HF -965.6485572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 2.5906 -0.1357 5.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4087 -127.4661 -138.8371 14.7527 12.0953 -4.1252

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.711626713 Eh

Energy Value Units
HF -965.7116267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2612 2.5769 -0.1877 5.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1742 -127.4553 -138.6178 14.7035 11.8521 -4.0417

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