GENERAL INFO

Title: Tetramethrin_1R_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452969
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

JOB |

Energies

Energy Value Units
SCF Done: -1095.10693148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 -4.8768 1.9797 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2311 -136.6836 -162.3791 7.5128 1.8870 5.3005

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Energies

Energy Value Units
SCF Done: -1095.10693148 Eh
Zero-point correction 0.410061 Eh
Thermal correction to Energy 0.434383 Eh
Thermal correction to Enthalpy 0.435327 Eh
Thermal correction to Gibbs Free Energy 0.355108 Eh
Sum of electronic and zero-point Energies -1094.696871 Eh
Sum of electronic and thermal Energies -1094.672549 Eh
Sum of electronic and thermal Enthalpies -1094.671604 Eh
Sum of electronic and thermal Free Energies -1094.751823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 -4.8768 1.9797 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2311 -136.6836 -162.3791 7.5128 1.8870 5.3005

JOB |

Energies

Energy Value Units
SCF Done: -1095.10693148 Eh

Energy Value Units
HF -1095.1069315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 -4.8768 1.9797 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2311 -136.6836 -162.3791 7.5128 1.8870 5.3005

JOB |

Energies

Energy Value Units
SCF Done: -1095.10693148 Eh

Energy Value Units
HF -1095.1069315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 -4.8768 1.9797 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2311 -136.6836 -162.3791 7.5128 1.8870 5.3005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.17897664 Eh

Energy Value Units
HF -1095.1789766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2121 -4.8209 2.0196 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2162 -136.3802 -162.0469 7.5739 1.8283 5.4391

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