GENERAL INFO

Title: trifludimoxazin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365205
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

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Energies

Energy Value Units
SCF Done: -1834.42466707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2936 2.1146 0.7004 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0014 -161.7039 -164.1644 1.8192 2.4487 3.1991

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Energies

Energy Value Units
SCF Done: -1834.42466707 Eh
Zero-point correction 0.264006 Eh
Thermal correction to Energy 0.288974 Eh
Thermal correction to Enthalpy 0.289918 Eh
Thermal correction to Gibbs Free Energy 0.206365 Eh
Sum of electronic and zero-point Energies -1834.160661 Eh
Sum of electronic and thermal Energies -1834.135693 Eh
Sum of electronic and thermal Enthalpies -1834.134749 Eh
Sum of electronic and thermal Free Energies -1834.218302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2936 2.1146 0.7004 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0014 -161.7039 -164.1644 1.8192 2.4487 3.1991

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Energies

Energy Value Units
SCF Done: -1834.42466707 Eh

Energy Value Units
HF -1834.4246671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2936 2.1146 0.7004 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0014 -161.7039 -164.1644 1.8192 2.4488 3.1991

JOB |

Energies

Energy Value Units
SCF Done: -1834.42466707 Eh

Energy Value Units
HF -1834.4246671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2936 2.1146 0.7004 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0014 -161.7039 -164.1644 1.8192 2.4487 3.1991

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1834.53048519 Eh

Energy Value Units
HF -1834.5304852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1746 1.9432 0.6248 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1677 -160.9861 -163.3982 2.0972 2.5511 3.2402

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