GENERAL INFO

Title: Imiprothrin_RS_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452754
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1071.77864584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 2.5915 -1.1534 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8528 -130.0341 -156.4607 1.1406 8.5084 7.0902

JOB |

Energies

Energy Value Units
SCF Done: -1071.77864584 Eh
Zero-point correction 0.367195 Eh
Thermal correction to Energy 0.391384 Eh
Thermal correction to Enthalpy 0.392328 Eh
Thermal correction to Gibbs Free Energy 0.313087 Eh
Sum of electronic and zero-point Energies -1071.411451 Eh
Sum of electronic and thermal Energies -1071.387262 Eh
Sum of electronic and thermal Enthalpies -1071.386318 Eh
Sum of electronic and thermal Free Energies -1071.465559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 2.5915 -1.1534 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8528 -130.0341 -156.4607 1.1406 8.5084 7.0902

JOB |

Energies

Energy Value Units
SCF Done: -1071.77864584 Eh

Energy Value Units
HF -1071.7786458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 2.5915 -1.1534 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8528 -130.0341 -156.4607 1.1406 8.5084 7.0902

JOB |

Energies

Energy Value Units
SCF Done: -1071.77864584 Eh

Energy Value Units
HF -1071.7786458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3671 2.5915 -1.1534 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8528 -130.0341 -156.4607 1.1406 8.5084 7.0902

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1071.85067854 Eh

Energy Value Units
HF -1071.8506785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3035 2.5602 -1.2562 3.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9620 -129.8222 -156.0370 1.1053 8.3637 7.1580

Report data Creative Commons License
This HTML file Creative Commons License