GENERAL INFO

Title: Tetramethrin_RR_CONF206_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452985
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1095.10711108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6040 6.7798 2.2731 7.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5402 -164.7005 -145.3781 4.0468 1.4535 9.2701

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Energies

Energy Value Units
SCF Done: -1095.10711108 Eh
Zero-point correction 0.410021 Eh
Thermal correction to Energy 0.434513 Eh
Thermal correction to Enthalpy 0.435457 Eh
Thermal correction to Gibbs Free Energy 0.353812 Eh
Sum of electronic and zero-point Energies -1094.697090 Eh
Sum of electronic and thermal Energies -1094.672598 Eh
Sum of electronic and thermal Enthalpies -1094.671654 Eh
Sum of electronic and thermal Free Energies -1094.753299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6040 6.7798 2.2731 7.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5402 -164.7005 -145.3781 4.0468 1.4535 9.2701

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Energies

Energy Value Units
SCF Done: -1095.10711108 Eh

Energy Value Units
HF -1095.1071111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6040 6.7798 2.2731 7.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5402 -164.7005 -145.3781 4.0468 1.4535 9.2701

JOB |

Energies

Energy Value Units
SCF Done: -1095.10711108 Eh

Energy Value Units
HF -1095.1071111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6040 6.7798 2.2731 7.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5402 -164.7005 -145.3781 4.0468 1.4535 9.2701

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.17892416 Eh

Energy Value Units
HF -1095.1789242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6073 6.7924 2.2342 7.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4883 -164.4293 -145.1737 4.0384 1.5184 9.2329

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