GENERAL INFO

Title: butamifos_CONF333_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279132
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: -1658.33877559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5050 -7.9736 -2.6318 8.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1505 -134.6653 -155.3464 15.1700 -10.7502 1.3860

JOB |

Energies

Energy Value Units
SCF Done: -1658.33877559 Eh
Zero-point correction 0.337423 Eh
Thermal correction to Energy 0.361563 Eh
Thermal correction to Enthalpy 0.362507 Eh
Thermal correction to Gibbs Free Energy 0.281011 Eh
Sum of electronic and zero-point Energies -1658.001352 Eh
Sum of electronic and thermal Energies -1657.977213 Eh
Sum of electronic and thermal Enthalpies -1657.976268 Eh
Sum of electronic and thermal Free Energies -1658.057764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5050 -7.9736 -2.6318 8.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1505 -134.6653 -155.3464 15.1700 -10.7502 1.3860

JOB |

Energies

Energy Value Units
SCF Done: -1658.33877559 Eh

Energy Value Units
HF -1658.3387756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5050 -7.9736 -2.6318 8.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1505 -134.6653 -155.3464 15.1700 -10.7502 1.3860

JOB |

Energies

Energy Value Units
SCF Done: -1658.33877559 Eh

Energy Value Units
HF -1658.3387756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5050 -7.9736 -2.6318 8.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1505 -134.6653 -155.3464 15.1701 -10.7502 1.3860

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.43507825 Eh

Energy Value Units
HF -1658.4350782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6737 -7.7795 -2.7408 8.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7648 -134.2578 -154.6259 14.8868 -10.5508 1.3212

Report data Creative Commons License
This HTML file Creative Commons License