GENERAL INFO

Title: Imiprothrin_RR_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452742
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: -1071.77455398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 4.2897 -0.2365 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5835 -139.5706 -146.9060 2.9684 -6.0786 -17.0953

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Energies

Energy Value Units
SCF Done: -1071.77455398 Eh
Zero-point correction 0.366915 Eh
Thermal correction to Energy 0.391342 Eh
Thermal correction to Enthalpy 0.392287 Eh
Thermal correction to Gibbs Free Energy 0.310938 Eh
Sum of electronic and zero-point Energies -1071.407639 Eh
Sum of electronic and thermal Energies -1071.383212 Eh
Sum of electronic and thermal Enthalpies -1071.382267 Eh
Sum of electronic and thermal Free Energies -1071.463616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 4.2897 -0.2365 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5835 -139.5706 -146.9060 2.9684 -6.0787 -17.0953

JOB |

Energies

Energy Value Units
SCF Done: -1071.77455398 Eh

Energy Value Units
HF -1071.774554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 4.2897 -0.2365 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5835 -139.5706 -146.9060 2.9684 -6.0786 -17.0953

JOB |

Energies

Energy Value Units
SCF Done: -1071.77455398 Eh

Energy Value Units
HF -1071.774554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 4.2897 -0.2365 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5835 -139.5706 -146.9060 2.9684 -6.0786 -17.0953

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.84645148 Eh

Energy Value Units
HF -1071.8464515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4764 4.2422 -0.1188 4.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6991 -139.3275 -146.5340 2.9901 -5.8155 -17.1163

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