GENERAL INFO

Title: kresoxim_methyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233729
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: -1053.29011899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7058 -1.5578 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5421 -127.4894 -128.4312 2.3122 -8.9608 -10.4908

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Energies

Energy Value Units
SCF Done: -1053.29011899 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 -1053.004996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7058 -1.5578 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5421 -127.4894 -128.4312 2.3122 -8.9608 -10.4908

JOB |

Energies

Energy Value Units
SCF Done: -1053.29011899 Eh

Energy Value Units
HF -1053.290119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7058 -1.5578 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5421 -127.4894 -128.4312 2.3122 -8.9608 -10.4908

JOB |

Energies

Energy Value Units
SCF Done: -1053.29011899 Eh

Energy Value Units
HF -1053.290119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9912 -3.7058 -1.5578 4.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5421 -127.4894 -128.4312 2.3122 -8.9608 -10.4908

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1053.36269065 Eh

Energy Value Units
HF -1053.3626907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0700 -3.6718 -1.6369 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5479 -127.8088 -128.4565 2.2495 -8.6695 -10.5761

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