GENERAL INFO

Title: flutianil_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402520
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F4N2OS2
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: -2113.38373855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6087 1.5713 8.3488 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2231 -173.8751 -181.2479 -2.1662 12.9729 -11.9396

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Energies

Energy Value Units
SCF Done: -2113.38373855 Eh
Zero-point correction 0.295829 Eh
Thermal correction to Energy 0.321448 Eh
Thermal correction to Enthalpy 0.322392 Eh
Thermal correction to Gibbs Free Energy 0.235792 Eh
Sum of electronic and zero-point Energies -2113.087909 Eh
Sum of electronic and thermal Energies -2113.062290 Eh
Sum of electronic and thermal Enthalpies -2113.061346 Eh
Sum of electronic and thermal Free Energies -2113.147946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6087 1.5713 8.3488 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2231 -173.8751 -181.2479 -2.1662 12.9729 -11.9396

JOB |

Energies

Energy Value Units
SCF Done: -2113.38373855 Eh

Energy Value Units
HF -2113.3837386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6087 1.5713 8.3488 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2231 -173.8751 -181.2479 -2.1662 12.9729 -11.9396

JOB |

Energies

Energy Value Units
SCF Done: -2113.38373855 Eh

Energy Value Units
HF -2113.3837386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6087 1.5713 8.3488 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2231 -173.8751 -181.2479 -2.1662 12.9729 -11.9396

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2113.48713119 Eh

Energy Value Units
HF -2113.4871312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5475 1.4132 8.3883 9.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5653 -172.8540 -180.6412 -2.1192 13.1790 -11.6237

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