GENERAL INFO

Title: butamifos_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279130
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: -1658.34195939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -0.6652 -0.3567 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5437 -160.1953 -138.0093 -0.5550 0.6511 6.1790

JOB |

Energies

Energy Value Units
SCF Done: -1658.34195939 Eh
Zero-point correction 0.337530 Eh
Thermal correction to Energy 0.361502 Eh
Thermal correction to Enthalpy 0.362446 Eh
Thermal correction to Gibbs Free Energy 0.281253 Eh
Sum of electronic and zero-point Energies -1658.004430 Eh
Sum of electronic and thermal Energies -1657.980457 Eh
Sum of electronic and thermal Enthalpies -1657.979513 Eh
Sum of electronic and thermal Free Energies -1658.060707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -0.6652 -0.3567 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5437 -160.1953 -138.0093 -0.5550 0.6511 6.1790

JOB |

Energies

Energy Value Units
SCF Done: -1658.34195939 Eh

Energy Value Units
HF -1658.3419594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -0.6652 -0.3567 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5437 -160.1953 -138.0093 -0.5549 0.6511 6.1790

JOB |

Energies

Energy Value Units
SCF Done: -1658.34195939 Eh

Energy Value Units
HF -1658.3419594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9104 -0.6652 -0.3567 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5437 -160.1953 -138.0093 -0.5549 0.6511 6.1790

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.43806835 Eh

Energy Value Units
HF -1658.4380683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8445 -0.5333 -0.4646 1.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8445 -159.7251 -137.2108 -0.3344 0.5044 6.2174

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