GENERAL INFO

Title: flutianil_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275989
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: -2113.38373836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6029 1.5819 8.3456 9.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2452 -173.8997 -181.2235 -2.1490 12.9830 -11.9737

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Energies

Energy Value Units
SCF Done: -2113.38373836 Eh
Zero-point correction 0.295829 Eh
Thermal correction to Energy 0.321449 Eh
Thermal correction to Enthalpy 0.322393 Eh
Thermal correction to Gibbs Free Energy 0.235738 Eh
Sum of electronic and zero-point Energies -2113.087910 Eh
Sum of electronic and thermal Energies -2113.062289 Eh
Sum of electronic and thermal Enthalpies -2113.061345 Eh
Sum of electronic and thermal Free Energies -2113.148000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6029 1.5819 8.3456 9.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2452 -173.8997 -181.2235 -2.1490 12.9830 -11.9737

JOB |

Energies

Energy Value Units
SCF Done: -2113.38373836 Eh

Energy Value Units
HF -2113.3837384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6029 1.5819 8.3456 9.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2452 -173.8997 -181.2235 -2.1490 12.9830 -11.9737

JOB |

Energies

Energy Value Units
SCF Done: -2113.38373836 Eh

Energy Value Units
HF -2113.3837384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6029 1.5819 8.3456 9.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2452 -173.8997 -181.2235 -2.1490 12.9830 -11.9737

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2113.48713171 Eh

Energy Value Units
HF -2113.4871317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5416 1.4239 8.3854 9.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5875 -172.8780 -180.6168 -2.1015 13.1891 -11.6573

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