GENERAL INFO

Title: trifludimoxazin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365204
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H11F3N4O4S
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: -1834.42465619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2690 2.1320 -0.7922 5.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0918 -162.3144 -163.4120 1.7193 -2.6364 -3.4868

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Energies

Energy Value Units
SCF Done: -1834.42465619 Eh
Zero-point correction 0.264014 Eh
Thermal correction to Energy 0.288975 Eh
Thermal correction to Enthalpy 0.289919 Eh
Thermal correction to Gibbs Free Energy 0.206353 Eh
Sum of electronic and zero-point Energies -1834.160642 Eh
Sum of electronic and thermal Energies -1834.135681 Eh
Sum of electronic and thermal Enthalpies -1834.134737 Eh
Sum of electronic and thermal Free Energies -1834.218303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2690 2.1320 -0.7922 5.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0917 -162.3144 -163.4120 1.7193 -2.6364 -3.4868

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Energies

Energy Value Units
SCF Done: -1834.42465618 Eh

Energy Value Units
HF -1834.4246562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2690 2.1320 -0.7922 5.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0918 -162.3144 -163.4120 1.7193 -2.6364 -3.4868

JOB |

Energies

Energy Value Units
SCF Done: -1834.42465619 Eh

Energy Value Units
HF -1834.4246562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2690 2.1320 -0.7922 5.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0918 -162.3144 -163.4120 1.7193 -2.6364 -3.4868

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1834.53047206 Eh

Energy Value Units
HF -1834.5304721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1523 1.9640 -0.7084 5.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2601 -161.6123 -162.6313 2.0042 -2.7448 -3.5243

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