GENERAL INFO

Title: kresoxim_methyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233726
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: -1053.28475446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 -1.3379 0.9098 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2024 -118.0349 -125.6035 12.1715 4.0622 0.9093

JOB |

Energies

Energy Value Units
SCF Done: -1053.28475446 Eh
Zero-point correction 0.336941 Eh
Thermal correction to Energy 0.358824 Eh
Thermal correction to Enthalpy 0.359768 Eh
Thermal correction to Gibbs Free Energy 0.285688 Eh
Sum of electronic and zero-point Energies -1052.947814 Eh
Sum of electronic and thermal Energies -1052.925930 Eh
Sum of electronic and thermal Enthalpies -1052.924986 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
0.7634 -1.3379 0.9098 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2024 -118.0349 -125.6035 12.1715 4.0622 0.9093

JOB |

Energies

Energy Value Units
SCF Done: -1053.28475446 Eh

Energy Value Units
HF -1053.2847545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 -1.3379 0.9098 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2024 -118.0349 -125.6035 12.1715 4.0622 0.9093

JOB |

Energies

Energy Value Units
SCF Done: -1053.28475446 Eh

Energy Value Units
HF -1053.2847545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 -1.3379 0.9098 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2024 -118.0349 -125.6035 12.1715 4.0622 0.9093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.35686905 Eh

Energy Value Units
HF -1053.3568691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7800 -1.3082 0.9271 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3863 -118.4272 -125.4849 12.1896 3.7751 0.9558

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