GENERAL INFO

Title: kresoxim_methyl_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233731
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19NO4
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: -1053.29053205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -1.1634 0.8559 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5637 -119.2297 -126.5163 11.3837 3.7106 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -1053.29053205 Eh
Zero-point correction 0.336989 Eh
Thermal correction to Energy 0.358900 Eh
Thermal correction to Enthalpy 0.359844 Eh
Thermal correction to Gibbs Free Energy 0.285755 Eh
Sum of electronic and zero-point Energies -1052.953543 Eh
Sum of electronic and thermal Energies -1052.931632 Eh
Sum of electronic and thermal Enthalpies -1052.930688 Eh
Sum of electronic and thermal Free Energies -1053.004777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -1.1634 0.8559 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5637 -119.2297 -126.5163 11.3837 3.7106 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -1053.29053205 Eh

Energy Value Units
HF -1053.290532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -1.1634 0.8559 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5637 -119.2297 -126.5163 11.3837 3.7106 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -1053.29053205 Eh

Energy Value Units
HF -1053.290532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -1.1634 0.8559 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5637 -119.2297 -126.5163 11.3837 3.7106 0.5647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.36312812 Eh

Energy Value Units
HF -1053.3631281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6712 -1.1345 0.8682 1.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7138 -119.6492 -126.4200 11.3751 3.4339 0.6168

Report data Creative Commons License
This HTML file Creative Commons License