GENERAL INFO

Title: butamifos_CONF199_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279134
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: -1658.34270029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 -0.5532 -0.3153 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8995 -158.0745 -141.1105 -0.3701 0.1649 9.5455

JOB |

Energies

Energy Value Units
SCF Done: -1658.34270029 Eh
Zero-point correction 0.337924 Eh
Thermal correction to Energy 0.361658 Eh
Thermal correction to Enthalpy 0.362602 Eh
Thermal correction to Gibbs Free Energy 0.283301 Eh
Sum of electronic and zero-point Energies -1658.004776 Eh
Sum of electronic and thermal Energies -1657.981042 Eh
Sum of electronic and thermal Enthalpies -1657.980098 Eh
Sum of electronic and thermal Free Energies -1658.059399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 -0.5532 -0.3153 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8995 -158.0745 -141.1105 -0.3701 0.1649 9.5455

JOB |

Energies

Energy Value Units
SCF Done: -1658.34270029 Eh

Energy Value Units
HF -1658.3427003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 -0.5532 -0.3153 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8995 -158.0745 -141.1105 -0.3701 0.1649 9.5455

JOB |

Energies

Energy Value Units
SCF Done: -1658.34270029 Eh

Energy Value Units
HF -1658.3427003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 -0.5532 -0.3153 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8995 -158.0745 -141.1105 -0.3701 0.1649 9.5455

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1658.43877487 Eh

Energy Value Units
HF -1658.4387749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4815 -0.4432 -0.4350 1.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2222 -157.5989 -140.3446 -0.2377 0.0232 9.6369

Report data Creative Commons License
This HTML file Creative Commons License