GENERAL INFO

Title: kresoxim_methyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233728
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: -1053.29011954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9943 -3.7054 -1.5569 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5495 -127.4703 -128.4415 2.3221 -8.9572 -10.4939

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Energies

Energy Value Units
SCF Done: -1053.29011954 Eh
Zero-point correction 0.337150 Eh
Thermal correction to Energy 0.359031 Eh
Thermal correction to Enthalpy 0.359975 Eh
Thermal correction to Gibbs Free Energy 0.285121 Eh
Sum of electronic and zero-point Energies -1052.952969 Eh
Sum of electronic and thermal Energies -1052.931088 Eh
Sum of electronic and thermal Enthalpies -1052.930144 Eh
Sum of electronic and thermal Free Energies -1053.004999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9943 -3.7054 -1.5569 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5495 -127.4703 -128.4415 2.3221 -8.9573 -10.4939

JOB |

Energies

Energy Value Units
SCF Done: -1053.29011954 Eh

Energy Value Units
HF -1053.2901195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9943 -3.7054 -1.5569 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5495 -127.4703 -128.4415 2.3221 -8.9572 -10.4939

JOB |

Energies

Energy Value Units
SCF Done: -1053.29011954 Eh

Energy Value Units
HF -1053.2901195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9943 -3.7054 -1.5569 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5495 -127.4703 -128.4415 2.3221 -8.9572 -10.4939

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1053.36269150 Eh

Energy Value Units
HF -1053.3626915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 -3.6713 -1.6361 4.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5551 -127.7896 -128.4668 2.2595 -8.6657 -10.5793

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