GENERAL INFO

Title: Ethiofencarb_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388483
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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: -1031.87225682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 0.1710 2.2861 2.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2908 -96.8368 -99.6682 2.6441 7.6941 -0.5812

JOB |

Energies

Energy Value Units
SCF Done: -1031.87225682 Eh
Zero-point correction 0.244599 Eh
Thermal correction to Energy 0.260627 Eh
Thermal correction to Enthalpy 0.261571 Eh
Thermal correction to Gibbs Free Energy 0.199588 Eh
Sum of electronic and zero-point Energies -1031.627658 Eh
Sum of electronic and thermal Energies -1031.611630 Eh
Sum of electronic and thermal Enthalpies -1031.610685 Eh
Sum of electronic and thermal Free Energies -1031.672669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 0.1710 2.2861 2.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2908 -96.8368 -99.6682 2.6441 7.6941 -0.5812

JOB |

Energies

Energy Value Units
SCF Done: -1031.87225682 Eh

Energy Value Units
HF -1031.8722568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 0.1710 2.2861 2.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2908 -96.8368 -99.6682 2.6441 7.6941 -0.5812

JOB |

Energies

Energy Value Units
SCF Done: -1031.87225682 Eh

Energy Value Units
HF -1031.8722568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2670 0.1710 2.2861 2.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2908 -96.8368 -99.6682 2.6441 7.6941 -0.5812

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1031.92160521 Eh

Energy Value Units
HF -1031.9216052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2077 0.1906 2.3617 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6056 -96.7469 -99.2645 2.4310 7.8008 -0.7312

Report data Creative Commons License
This HTML file Creative Commons License