GENERAL INFO

Title: Tetramethrin_1R_CONF167_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452970
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: -1095.10576181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4457 1.6678 4.2361 5.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2149 -156.0470 -145.3302 -3.7002 0.2806 2.3979

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Energies

Energy Value Units
SCF Done: -1095.10576181 Eh
Zero-point correction 0.409577 Eh
Thermal correction to Energy 0.434348 Eh
Thermal correction to Enthalpy 0.435292 Eh
Thermal correction to Gibbs Free Energy 0.351967 Eh
Sum of electronic and zero-point Energies -1094.696185 Eh
Sum of electronic and thermal Energies -1094.671414 Eh
Sum of electronic and thermal Enthalpies -1094.670470 Eh
Sum of electronic and thermal Free Energies -1094.753795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4457 1.6678 4.2361 5.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2149 -156.0470 -145.3302 -3.7002 0.2806 2.3979

JOB |

Energies

Energy Value Units
SCF Done: -1095.10576181 Eh

Energy Value Units
HF -1095.1057618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4457 1.6678 4.2361 5.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2149 -156.0470 -145.3302 -3.7002 0.2806 2.3979

JOB |

Energies

Energy Value Units
SCF Done: -1095.10576181 Eh

Energy Value Units
HF -1095.1057618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4457 1.6678 4.2361 5.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2149 -156.0470 -145.3302 -3.7002 0.2806 2.3979

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.17761353 Eh

Energy Value Units
HF -1095.1776135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4861 1.6824 4.2738 5.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2060 -155.8761 -145.1757 -3.7614 0.2638 2.3209

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