GENERAL INFO

Title: carpropamid_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400278
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl3NO
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: -2093.34407826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2677 3.4609 -2.8363 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8906 -139.7187 -140.9655 2.0134 -3.3571 -7.4523

JOB |

Energies

Energy Value Units
SCF Done: -2093.34407826 Eh
Zero-point correction 0.301068 Eh
Thermal correction to Energy 0.322235 Eh
Thermal correction to Enthalpy 0.323179 Eh
Thermal correction to Gibbs Free Energy 0.248761 Eh
Sum of electronic and zero-point Energies -2093.043010 Eh
Sum of electronic and thermal Energies -2093.021843 Eh
Sum of electronic and thermal Enthalpies -2093.020899 Eh
Sum of electronic and thermal Free Energies -2093.095317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2677 3.4609 -2.8363 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8906 -139.7187 -140.9655 2.0134 -3.3571 -7.4523

JOB |

Energies

Energy Value Units
SCF Done: -2093.34407826 Eh

Energy Value Units
HF -2093.3440783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2677 3.4609 -2.8363 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8906 -139.7187 -140.9655 2.0134 -3.3571 -7.4523

JOB |

Energies

Energy Value Units
SCF Done: -2093.34407826 Eh

Energy Value Units
HF -2093.3440783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2677 3.4609 -2.8363 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8906 -139.7187 -140.9655 2.0134 -3.3571 -7.4523

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2093.40450577 Eh

Energy Value Units
HF -2093.4045058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2611 3.4090 -2.8348 5.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8184 -139.3681 -140.6855 2.2205 -3.4151 -7.4397

Report data Creative Commons License
This HTML file Creative Commons License