GENERAL INFO

Title: Tetramethrin_1R_CONF167_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452967
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H25NO4
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: -1095.11447476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3213 1.4795 3.8959 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3961 -155.7636 -145.2200 -3.3814 -0.1823 2.1281

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Energies

Energy Value Units
SCF Done: -1095.11447476 Eh
Zero-point correction 0.410184 Eh
Thermal correction to Energy 0.434842 Eh
Thermal correction to Enthalpy 0.435786 Eh
Thermal correction to Gibbs Free Energy 0.353176 Eh
Sum of electronic and zero-point Energies -1094.704290 Eh
Sum of electronic and thermal Energies -1094.679633 Eh
Sum of electronic and thermal Enthalpies -1094.678689 Eh
Sum of electronic and thermal Free Energies -1094.761299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3213 1.4795 3.8959 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3960 -155.7636 -145.2200 -3.3814 -0.1823 2.1281

JOB |

Energies

Energy Value Units
SCF Done: -1095.11447476 Eh

Energy Value Units
HF -1095.1144748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3213 1.4795 3.8959 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3961 -155.7636 -145.2200 -3.3814 -0.1823 2.1281

JOB |

Energies

Energy Value Units
SCF Done: -1095.11447476 Eh

Energy Value Units
HF -1095.1144748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3213 1.4795 3.8959 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3961 -155.7636 -145.2200 -3.3814 -0.1823 2.1281

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18662794 Eh

Energy Value Units
HF -1095.1866279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3506 1.4921 3.9260 5.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4091 -155.5609 -145.0599 -3.4376 -0.2276 2.0538

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