GENERAL INFO

Title: butamifos_CONF298_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378884
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21N2O4PS
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: -1658.34101857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 -0.2885 -0.5696 1.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5366 -159.6407 -139.3352 -4.8147 4.1077 7.7755

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Energies

Energy Value Units
SCF Done: -1658.34101857 Eh
Zero-point correction 0.337569 Eh
Thermal correction to Energy 0.361595 Eh
Thermal correction to Enthalpy 0.362539 Eh
Thermal correction to Gibbs Free Energy 0.281195 Eh
Sum of electronic and zero-point Energies -1658.003450 Eh
Sum of electronic and thermal Energies -1657.979423 Eh
Sum of electronic and thermal Enthalpies -1657.978479 Eh
Sum of electronic and thermal Free Energies -1658.059824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 -0.2885 -0.5696 1.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5366 -159.6407 -139.3352 -4.8147 4.1077 7.7755

JOB |

Energies

Energy Value Units
SCF Done: -1658.34101857 Eh

Energy Value Units
HF -1658.3410186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 -0.2885 -0.5696 1.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5366 -159.6407 -139.3352 -4.8147 4.1077 7.7755

JOB |

Energies

Energy Value Units
SCF Done: -1658.34101857 Eh

Energy Value Units
HF -1658.3410186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2499 -0.2885 -0.5696 1.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5366 -159.6407 -139.3352 -4.8147 4.1077 7.7755

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1658.43719195 Eh

Energy Value Units
HF -1658.437192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1948 -0.1856 -0.6673 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8849 -159.2406 -138.5518 -4.7002 3.9350 7.8838

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