GENERAL INFO

Title: kresoxim_methyl_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233724
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: -1053.28526524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 -4.6280 -0.7929 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4311 -133.8263 -123.9002 -2.8352 -11.1319 -6.3210

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Energies

Energy Value Units
SCF Done: -1053.28526524 Eh
Zero-point correction 0.336949 Eh
Thermal correction to Energy 0.359009 Eh
Thermal correction to Enthalpy 0.359954 Eh
Thermal correction to Gibbs Free Energy 0.283631 Eh
Sum of electronic and zero-point Energies -1052.948316 Eh
Sum of electronic and thermal Energies -1052.926256 Eh
Sum of electronic and thermal Enthalpies -1052.925312 Eh
Sum of electronic and thermal Free Energies -1053.001635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 -4.6280 -0.7929 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4311 -133.8263 -123.9002 -2.8352 -11.1319 -6.3210

JOB |

Energies

Energy Value Units
SCF Done: -1053.28526524 Eh

Energy Value Units
HF -1053.2852652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 -4.6280 -0.7929 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4311 -133.8263 -123.9002 -2.8352 -11.1319 -6.3210

JOB |

Energies

Energy Value Units
SCF Done: -1053.28526524 Eh

Energy Value Units
HF -1053.2852652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9522 -4.6280 -0.7929 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4311 -133.8263 -123.9002 -2.8352 -11.1319 -6.3210

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1053.35729634 Eh

Energy Value Units
HF -1053.3572963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0297 -4.6321 -0.8697 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4983 -134.2132 -123.8656 -2.9598 -10.9161 -6.4306

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