GENERAL INFO

Title: carpropamid_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400276
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: -2093.34407850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2699 3.4657 -2.8359 5.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9036 -139.6909 -140.9782 2.0016 -3.3712 -7.4492

JOB |

Energies

Energy Value Units
SCF Done: -2093.34407850 Eh
Zero-point correction 0.301069 Eh
Thermal correction to Energy 0.322236 Eh
Thermal correction to Enthalpy 0.323180 Eh
Thermal correction to Gibbs Free Energy 0.248757 Eh
Sum of electronic and zero-point Energies -2093.043009 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 -2093.095321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2699 3.4657 -2.8359 5.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9036 -139.6909 -140.9782 2.0016 -3.3712 -7.4492

JOB |

Energies

Energy Value Units
SCF Done: -2093.34407850 Eh

Energy Value Units
HF -2093.3440785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2699 3.4657 -2.8359 5.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9036 -139.6909 -140.9782 2.0016 -3.3712 -7.4492

JOB |

Energies

Energy Value Units
SCF Done: -2093.34407850 Eh

Energy Value Units
HF -2093.3440785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2699 3.4657 -2.8359 5.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9036 -139.6909 -140.9782 2.0016 -3.3712 -7.4492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2093.40450604 Eh

Energy Value Units
HF -2093.404506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2633 3.4138 -2.8344 5.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8316 -139.3410 -140.6975 2.2090 -3.4291 -7.4366

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