GENERAL INFO

Title: Tetramethrin_RR_CONF182_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452981
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: -1095.11445513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3197 1.3272 3.9492 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2951 -155.8458 -145.1986 -3.2682 -0.3093 1.9567

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Energies

Energy Value Units
SCF Done: -1095.11445513 Eh
Zero-point correction 0.410110 Eh
Thermal correction to Energy 0.434796 Eh
Thermal correction to Enthalpy 0.435740 Eh
Thermal correction to Gibbs Free Energy 0.352747 Eh
Sum of electronic and zero-point Energies -1094.704346 Eh
Sum of electronic and thermal Energies -1094.679659 Eh
Sum of electronic and thermal Enthalpies -1094.678715 Eh
Sum of electronic and thermal Free Energies -1094.761708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3197 1.3272 3.9492 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2951 -155.8458 -145.1986 -3.2683 -0.3093 1.9567

JOB |

Energies

Energy Value Units
SCF Done: -1095.11445513 Eh

Energy Value Units
HF -1095.1144551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3197 1.3271 3.9492 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2951 -155.8458 -145.1986 -3.2682 -0.3093 1.9567

JOB |

Energies

Energy Value Units
SCF Done: -1095.11445513 Eh

Energy Value Units
HF -1095.1144551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3197 1.3271 3.9492 5.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2951 -155.8458 -145.1986 -3.2682 -0.3093 1.9567

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18661013 Eh

Energy Value Units
HF -1095.1866101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3489 1.3390 3.9795 5.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3142 -155.6450 -145.0330 -3.3344 -0.3560 1.8644

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