GENERAL INFO

Title: Tetramethrin_RS_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453003
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: -1095.10863222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6613 3.3246 -2.8880 5.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4263 -139.5374 -162.7402 -5.5025 -5.2733 -3.6109

JOB |

Energies

Energy Value Units
SCF Done: -1095.10863222 Eh
Zero-point correction 0.409967 Eh
Thermal correction to Energy 0.434221 Eh
Thermal correction to Enthalpy 0.435166 Eh
Thermal correction to Gibbs Free Energy 0.355916 Eh
Sum of electronic and zero-point Energies -1094.698665 Eh
Sum of electronic and thermal Energies -1094.674411 Eh
Sum of electronic and thermal Enthalpies -1094.673467 Eh
Sum of electronic and thermal Free Energies -1094.752716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6613 3.3246 -2.8880 5.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4263 -139.5374 -162.7402 -5.5025 -5.2733 -3.6109

JOB |

Energies

Energy Value Units
SCF Done: -1095.10863222 Eh

Energy Value Units
HF -1095.1086322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6613 3.3246 -2.8880 5.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4263 -139.5374 -162.7402 -5.5025 -5.2733 -3.6109

JOB |

Energies

Energy Value Units
SCF Done: -1095.10863222 Eh

Energy Value Units
HF -1095.1086322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6613 3.3246 -2.8880 5.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4263 -139.5374 -162.7402 -5.5025 -5.2733 -3.6109

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.18038933 Eh

Energy Value Units
HF -1095.1803893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6279 3.2854 -2.9328 5.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3476 -139.2023 -162.4445 -5.4805 -5.3259 -3.4806

Report data Creative Commons License
This HTML file Creative Commons License