GENERAL INFO

Title: kresoxim_methyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233730
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: -1053.29053082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 -1.1604 0.8545 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -119.2487 -126.4881 11.4082 3.7411 0.5339

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Energies

Energy Value Units
SCF Done: -1053.29053082 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 0.285765 Eh
Sum of electronic and zero-point Energies -1052.953542 Eh
Sum of electronic and thermal Energies -1052.931631 Eh
Sum of electronic and thermal Enthalpies -1052.930687 Eh
Sum of electronic and thermal Free Energies -1053.004766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 -1.1604 0.8545 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -119.2487 -126.4881 11.4082 3.7411 0.5339

JOB |

Energies

Energy Value Units
SCF Done: -1053.29053081 Eh

Energy Value Units
HF -1053.2905308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 -1.1604 0.8545 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -119.2487 -126.4882 11.4082 3.7411 0.5339

JOB |

Energies

Energy Value Units
SCF Done: -1053.29053081 Eh

Energy Value Units
HF -1053.2905308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 -1.1604 0.8545 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5854 -119.2487 -126.4882 11.4082 3.7411 0.5339

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.36312557 Eh

Energy Value Units
HF -1053.3631256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 -1.1316 0.8665 1.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7344 -119.6683 -126.3930 11.3995 3.4637 0.5860

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