GENERAL INFO

Title: butamifos_CONF520_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378882
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: -1658.33939965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 0.1956 -2.9030 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2043 -162.1184 -137.6326 9.1991 5.9412 -9.5731

JOB |

Energies

Energy Value Units
SCF Done: -1658.33939965 Eh
Zero-point correction 0.337534 Eh
Thermal correction to Energy 0.361632 Eh
Thermal correction to Enthalpy 0.362576 Eh
Thermal correction to Gibbs Free Energy 0.281454 Eh
Sum of electronic and zero-point Energies -1658.001865 Eh
Sum of electronic and thermal Energies -1657.977768 Eh
Sum of electronic and thermal Enthalpies -1657.976823 Eh
Sum of electronic and thermal Free Energies -1658.057945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 0.1956 -2.9030 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2043 -162.1184 -137.6326 9.1991 5.9412 -9.5731

JOB |

Energies

Energy Value Units
SCF Done: -1658.33939965 Eh

Energy Value Units
HF -1658.3393996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 0.1956 -2.9030 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2043 -162.1184 -137.6326 9.1991 5.9412 -9.5731

JOB |

Energies

Energy Value Units
SCF Done: -1658.33939965 Eh

Energy Value Units
HF -1658.3393996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 0.1956 -2.9030 5.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2043 -162.1184 -137.6326 9.1991 5.9412 -9.5731

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.43589666 Eh

Energy Value Units
HF -1658.4358967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9319 0.2840 -2.7614 4.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0518 -161.5144 -136.9534 9.1827 5.8556 -9.6096

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