GENERAL INFO

Title: Triflumezopyrim_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353013
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H13F3N4O2
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: -1439.42981251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0585 7.7072 -2.1898 15.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7821 -171.7901 -168.4392 -17.5432 -1.0276 1.4960

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Energies

Energy Value Units
SCF Done: -1439.42981251 Eh
Zero-point correction 0.303320 Eh
Thermal correction to Energy 0.325959 Eh
Thermal correction to Enthalpy 0.326904 Eh
Thermal correction to Gibbs Free Energy 0.247793 Eh
Sum of electronic and zero-point Energies -1439.126492 Eh
Sum of electronic and thermal Energies -1439.103853 Eh
Sum of electronic and thermal Enthalpies -1439.102909 Eh
Sum of electronic and thermal Free Energies -1439.182020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0585 7.7072 -2.1898 15.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7821 -171.7901 -168.4392 -17.5432 -1.0276 1.4960

JOB |

Energies

Energy Value Units
SCF Done: -1439.42981251 Eh

Energy Value Units
HF -1439.4298125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0585 7.7072 -2.1898 15.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7821 -171.7901 -168.4392 -17.5432 -1.0276 1.4960

JOB |

Energies

Energy Value Units
SCF Done: -1439.42981251 Eh

Energy Value Units
HF -1439.4298125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0585 7.7072 -2.1898 15.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7821 -171.7901 -168.4392 -17.5432 -1.0276 1.4960

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.52829490 Eh

Energy Value Units
HF -1439.5282949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8993 7.5133 -2.1312 15.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2824 -171.0946 -167.6134 -17.5326 -0.8766 1.4101

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