GENERAL INFO

Title: butafenacil_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365467
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H18ClF3N2O6
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

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Energies

Energy Value Units
SCF Done: -2094.15220851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0831 -0.5607 -1.7668 5.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5003 -182.1564 -208.0105 1.3051 18.3940 2.7193

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Energies

Energy Value Units
SCF Done: -2094.15220851 Eh
Zero-point correction 0.362165 Eh
Thermal correction to Energy 0.392946 Eh
Thermal correction to Enthalpy 0.393890 Eh
Thermal correction to Gibbs Free Energy 0.297020 Eh
Sum of electronic and zero-point Energies -2093.790044 Eh
Sum of electronic and thermal Energies -2093.759263 Eh
Sum of electronic and thermal Enthalpies -2093.758319 Eh
Sum of electronic and thermal Free Energies -2093.855189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0831 -0.5607 -1.7668 5.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5004 -182.1564 -208.0105 1.3051 18.3940 2.7193

JOB |

Energies

Energy Value Units
SCF Done: -2094.15220851 Eh

Energy Value Units
HF -2094.1522085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0831 -0.5607 -1.7668 5.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5003 -182.1564 -208.0105 1.3051 18.3940 2.7193

JOB |

Energies

Energy Value Units
SCF Done: -2094.15220851 Eh

Energy Value Units
HF -2094.1522085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0831 -0.5607 -1.7668 5.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5003 -182.1564 -208.0105 1.3051 18.3940 2.7193

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2094.26908869 Eh

Energy Value Units
HF -2094.2690887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2096 -0.6130 -1.8181 5.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5345 -181.9038 -207.1559 1.8018 18.7285 2.6267

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