GENERAL INFO

Title: Imiprothrin_RS_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452757
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H22N2O4
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: -1071.77441683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5184 2.8484 3.9785 6.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0658 -129.9629 -164.8654 -4.2757 3.0582 -4.9833

JOB |

Energies

Energy Value Units
SCF Done: -1071.77441683 Eh
Zero-point correction 0.366964 Eh
Thermal correction to Energy 0.391239 Eh
Thermal correction to Enthalpy 0.392183 Eh
Thermal correction to Gibbs Free Energy 0.312472 Eh
Sum of electronic and zero-point Energies -1071.407453 Eh
Sum of electronic and thermal Energies -1071.383178 Eh
Sum of electronic and thermal Enthalpies -1071.382234 Eh
Sum of electronic and thermal Free Energies -1071.461945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5184 2.8484 3.9785 6.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0658 -129.9629 -164.8654 -4.2757 3.0582 -4.9833

JOB |

Energies

Energy Value Units
SCF Done: -1071.77441683 Eh

Energy Value Units
HF -1071.7744168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5184 2.8484 3.9785 6.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0658 -129.9630 -164.8654 -4.2757 3.0582 -4.9833

JOB |

Energies

Energy Value Units
SCF Done: -1071.77441683 Eh

Energy Value Units
HF -1071.7744168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5184 2.8484 3.9785 6.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0658 -129.9630 -164.8654 -4.2757 3.0582 -4.9833

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.84603479 Eh

Energy Value Units
HF -1071.8460348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4651 2.8449 3.9654 5.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0927 -129.7204 -164.5218 -4.4229 2.8339 -4.9229

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