GENERAL INFO

Title: Tetramethrin_RS_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453000
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: -1095.10878463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3992 3.7054 2.3668 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3915 -138.7850 -163.2995 4.9335 -4.8030 -0.5568

JOB |

Energies

Energy Value Units
SCF Done: -1095.10878463 Eh
Zero-point correction 0.409982 Eh
Thermal correction to Energy 0.434237 Eh
Thermal correction to Enthalpy 0.435181 Eh
Thermal correction to Gibbs Free Energy 0.356041 Eh
Sum of electronic and zero-point Energies -1094.698803 Eh
Sum of electronic and thermal Energies -1094.674548 Eh
Sum of electronic and thermal Enthalpies -1094.673604 Eh
Sum of electronic and thermal Free Energies -1094.752744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3992 3.7054 2.3668 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3915 -138.7850 -163.2995 4.9335 -4.8030 -0.5568

JOB |

Energies

Energy Value Units
SCF Done: -1095.10878463 Eh

Energy Value Units
HF -1095.1087846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3992 3.7054 2.3668 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3915 -138.7850 -163.2995 4.9335 -4.8030 -0.5568

JOB |

Energies

Energy Value Units
SCF Done: -1095.10878463 Eh

Energy Value Units
HF -1095.1087846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3992 3.7054 2.3668 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3915 -138.7850 -163.2995 4.9335 -4.8030 -0.5568

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.18056188 Eh

Energy Value Units
HF -1095.1805619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3659 3.6705 2.4148 4.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3004 -138.4797 -162.9706 4.9169 -4.8722 -0.6717

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