GENERAL INFO

Title: kresoxim-methyl_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424027
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: -1053.28526519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 -4.6282 -0.7972 4.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4348 -133.8161 -123.9102 -2.8240 -11.1276 -6.3401

JOB |

Energies

Energy Value Units
SCF Done: -1053.28526519 Eh
Zero-point correction 0.336947 Eh
Thermal correction to Energy 0.359009 Eh
Thermal correction to Enthalpy 0.359953 Eh
Thermal correction to Gibbs Free Energy 0.283561 Eh
Sum of electronic and zero-point Energies -1052.948319 Eh
Sum of electronic and thermal Energies -1052.926257 Eh
Sum of electronic and thermal Enthalpies -1052.925312 Eh
Sum of electronic and thermal Free Energies -1053.001705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 -4.6282 -0.7972 4.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4348 -133.8161 -123.9102 -2.8240 -11.1276 -6.3401

JOB |

Energies

Energy Value Units
SCF Done: -1053.28526519 Eh

Energy Value Units
HF -1053.2852652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 -4.6282 -0.7972 4.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4348 -133.8161 -123.9102 -2.8240 -11.1276 -6.3401

JOB |

Energies

Energy Value Units
SCF Done: -1053.28526519 Eh

Energy Value Units
HF -1053.2852652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 -4.6282 -0.7972 4.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4348 -133.8161 -123.9102 -2.8240 -11.1276 -6.3401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1053.35729607 Eh

Energy Value Units
HF -1053.3572961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0290 -4.6322 -0.8740 4.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5017 -134.2030 -123.8758 -2.9485 -10.9119 -6.4496

Report data Creative Commons License
This HTML file Creative Commons License