GENERAL INFO

Title: Tetramethrin_1R_CONF150_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452964
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: -1095.11445488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 1.3253 3.9492 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2907 -155.8505 -145.1925 -3.2556 -0.3128 1.9481

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Energies

Energy Value Units
SCF Done: -1095.11445488 Eh
Zero-point correction 0.410105 Eh
Thermal correction to Energy 0.434794 Eh
Thermal correction to Enthalpy 0.435738 Eh
Thermal correction to Gibbs Free Energy 0.352721 Eh
Sum of electronic and zero-point Energies -1094.704350 Eh
Sum of electronic and thermal Energies -1094.679661 Eh
Sum of electronic and thermal Enthalpies -1094.678717 Eh
Sum of electronic and thermal Free Energies -1094.761734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 1.3253 3.9492 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2907 -155.8505 -145.1925 -3.2556 -0.3128 1.9481

JOB |

Energies

Energy Value Units
SCF Done: -1095.11445488 Eh

Energy Value Units
HF -1095.1144549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 1.3253 3.9492 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2907 -155.8505 -145.1925 -3.2557 -0.3128 1.9481

JOB |

Energies

Energy Value Units
SCF Done: -1095.11445488 Eh

Energy Value Units
HF -1095.1144549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 1.3253 3.9492 5.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2907 -155.8505 -145.1925 -3.2557 -0.3128 1.9481

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18661008 Eh

Energy Value Units
HF -1095.1866101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3488 1.3372 3.9796 5.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3099 -155.6496 -145.0271 -3.3219 -0.3595 1.8560

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