GENERAL INFO

Title: kresoxim_methyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233725
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1053.28475432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7630 -1.3387 0.9093 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1899 -118.0434 -125.6038 12.1745 4.0592 0.9103

JOB |

Energies

Energy Value Units
SCF Done: -1053.28475432 Eh
Zero-point correction 0.336940 Eh
Thermal correction to Energy 0.358823 Eh
Thermal correction to Enthalpy 0.359767 Eh
Thermal correction to Gibbs Free Energy 0.285688 Eh
Sum of electronic and zero-point Energies -1052.947815 Eh
Sum of electronic and thermal Energies -1052.925931 Eh
Sum of electronic and thermal Enthalpies -1052.924987 Eh
Sum of electronic and thermal Free Energies -1052.999066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7630 -1.3387 0.9093 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1899 -118.0434 -125.6038 12.1745 4.0592 0.9103

JOB |

Energies

Energy Value Units
SCF Done: -1053.28475432 Eh

Energy Value Units
HF -1053.2847543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7630 -1.3387 0.9093 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1899 -118.0434 -125.6038 12.1745 4.0592 0.9103

JOB |

Energies

Energy Value Units
SCF Done: -1053.28475432 Eh

Energy Value Units
HF -1053.2847543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7630 -1.3387 0.9093 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1899 -118.0434 -125.6038 12.1745 4.0592 0.9103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.35686855 Eh

Energy Value Units
HF -1053.3568685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7796 -1.3090 0.9266 1.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3740 -118.4357 -125.4852 12.1925 3.7722 0.9569

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