GENERAL INFO

Title: Bioresmethrin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452401
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
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: -1079.99776711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5855 -1.0518 1.7594 2.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2385 -141.9522 -148.7305 4.3042 -0.7459 2.4136

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Energies

Energy Value Units
SCF Done: -1079.99776711 Eh
Zero-point correction 0.427810 Eh
Thermal correction to Energy 0.452631 Eh
Thermal correction to Enthalpy 0.453575 Eh
Thermal correction to Gibbs Free Energy 0.371697 Eh
Sum of electronic and zero-point Energies -1079.569958 Eh
Sum of electronic and thermal Energies -1079.545136 Eh
Sum of electronic and thermal Enthalpies -1079.544192 Eh
Sum of electronic and thermal Free Energies -1079.626070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5855 -1.0518 1.7594 2.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2385 -141.9522 -148.7305 4.3042 -0.7459 2.4136

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776711 Eh

Energy Value Units
HF -1079.9977671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5855 -1.0518 1.7594 2.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2385 -141.9522 -148.7305 4.3042 -0.7459 2.4136

JOB |

Energies

Energy Value Units
SCF Done: -1079.99776711 Eh

Energy Value Units
HF -1079.9977671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5855 -1.0518 1.7594 2.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2385 -141.9522 -148.7305 4.3042 -0.7459 2.4136

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.07121122 Eh

Energy Value Units
HF -1080.0712112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 -1.0404 1.7993 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8188 -142.1623 -148.5368 4.3216 -0.9909 2.5874

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