GENERAL INFO

Title: Tetramethrin_RR_CONF207_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452983
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

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Energies

Energy Value Units
SCF Done: -1095.11424568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7492 5.8757 2.6842 7.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6006 -164.9820 -143.8942 3.2936 1.2899 6.4080

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Energies

Energy Value Units
SCF Done: -1095.11424568 Eh
Zero-point correction 0.410243 Eh
Thermal correction to Energy 0.434793 Eh
Thermal correction to Enthalpy 0.435738 Eh
Thermal correction to Gibbs Free Energy 0.354032 Eh
Sum of electronic and zero-point Energies -1094.704003 Eh
Sum of electronic and thermal Energies -1094.679452 Eh
Sum of electronic and thermal Enthalpies -1094.678508 Eh
Sum of electronic and thermal Free Energies -1094.760214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7492 5.8757 2.6842 7.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6006 -164.9820 -143.8942 3.2936 1.2899 6.4080

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Energies

Energy Value Units
SCF Done: -1095.11424568 Eh

Energy Value Units
HF -1095.1142457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7492 5.8757 2.6842 7.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6006 -164.9820 -143.8942 3.2936 1.2898 6.4080

JOB |

Energies

Energy Value Units
SCF Done: -1095.11424568 Eh

Energy Value Units
HF -1095.1142457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7492 5.8757 2.6842 7.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6006 -164.9820 -143.8942 3.2936 1.2898 6.4080

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18635525 Eh

Energy Value Units
HF -1095.1863552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7405 5.8827 2.6548 7.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5827 -164.6651 -143.6863 3.2759 1.3560 6.3616

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