GENERAL INFO

Title: kresoxim_methyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233727
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: -1053.29011907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7055 -1.5586 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5442 -127.4861 -128.4338 2.3118 -8.9596 -10.4922

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Energies

Energy Value Units
SCF Done: -1053.29011907 Eh
Zero-point correction 0.337146 Eh
Thermal correction to Energy 0.359028 Eh
Thermal correction to Enthalpy 0.359972 Eh
Thermal correction to Gibbs Free Energy 0.285123 Eh
Sum of electronic and zero-point Energies -1052.952973 Eh
Sum of electronic and thermal Energies -1052.931091 Eh
Sum of electronic and thermal Enthalpies -1052.930147 Eh
Sum of electronic and thermal Free Energies -1053.004997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7055 -1.5586 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5442 -127.4861 -128.4338 2.3118 -8.9596 -10.4922

JOB |

Energies

Energy Value Units
SCF Done: -1053.29011907 Eh

Energy Value Units
HF -1053.2901191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7055 -1.5586 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5442 -127.4861 -128.4338 2.3118 -8.9596 -10.4922

JOB |

Energies

Energy Value Units
SCF Done: -1053.29011907 Eh

Energy Value Units
HF -1053.2901191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7055 -1.5586 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5442 -127.4861 -128.4338 2.3118 -8.9596 -10.4922

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1053.36269051 Eh

Energy Value Units
HF -1053.3626905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0701 -3.6714 -1.6378 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5500 -127.8054 -128.4591 2.2491 -8.6683 -10.5775

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