GENERAL INFO

Title: kresoxim-methyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424031
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

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Energies

Energy Value Units
SCF Done: -1053.29010342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4667 -4.0804 -1.1239 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9333 -131.9865 -125.8239 -0.3858 9.2523 -8.1001

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Energies

Energy Value Units
SCF Done: -1053.29010342 Eh
Zero-point correction 0.336897 Eh
Thermal correction to Energy 0.358946 Eh
Thermal correction to Enthalpy 0.359890 Eh
Thermal correction to Gibbs Free Energy 0.283987 Eh
Sum of electronic and zero-point Energies -1052.953206 Eh
Sum of electronic and thermal Energies -1052.931158 Eh
Sum of electronic and thermal Enthalpies -1052.930213 Eh
Sum of electronic and thermal Free Energies -1053.006116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4667 -4.0804 -1.1239 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9333 -131.9865 -125.8239 -0.3858 9.2523 -8.1001

JOB |

Energies

Energy Value Units
SCF Done: -1053.29010342 Eh

Energy Value Units
HF -1053.2901034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4667 -4.0804 -1.1239 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9333 -131.9865 -125.8239 -0.3858 9.2523 -8.1001

JOB |

Energies

Energy Value Units
SCF Done: -1053.29010342 Eh

Energy Value Units
HF -1053.2901034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4667 -4.0804 -1.1239 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9333 -131.9865 -125.8239 -0.3858 9.2523 -8.1001

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1053.36262823 Eh

Energy Value Units
HF -1053.3626282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5461 -4.0629 -1.1897 4.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9959 -132.2975 -125.8155 -0.2583 9.0232 -8.1894

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