GENERAL INFO

Title: Tetramethrin_RS_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452997
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: -1095.11474892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2318 3.0311 -2.1669 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5325 -139.4045 -162.0063 -5.6029 -3.9110 -1.6747

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Energies

Energy Value Units
SCF Done: -1095.11474892 Eh
Zero-point correction 0.410166 Eh
Thermal correction to Energy 0.434517 Eh
Thermal correction to Enthalpy 0.435461 Eh
Thermal correction to Gibbs Free Energy 0.355383 Eh
Sum of electronic and zero-point Energies -1094.704583 Eh
Sum of electronic and thermal Energies -1094.680232 Eh
Sum of electronic and thermal Enthalpies -1094.679288 Eh
Sum of electronic and thermal Free Energies -1094.759366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2318 3.0311 -2.1669 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5325 -139.4045 -162.0063 -5.6029 -3.9110 -1.6747

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Energies

Energy Value Units
SCF Done: -1095.11474892 Eh

Energy Value Units
HF -1095.1147489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2318 3.0311 -2.1669 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5325 -139.4045 -162.0063 -5.6029 -3.9110 -1.6747

JOB |

Energies

Energy Value Units
SCF Done: -1095.11474892 Eh

Energy Value Units
HF -1095.1147489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2318 3.0311 -2.1669 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5325 -139.4045 -162.0063 -5.6029 -3.9110 -1.6747

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18685540 Eh

Energy Value Units
HF -1095.1868554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1894 2.9994 -2.2101 4.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4910 -139.1277 -161.6735 -5.5801 -3.9526 -1.5427

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