GENERAL INFO

Title: flutianil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275990
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: -2113.38373839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 1.5811 8.3460 9.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2447 -173.8972 -181.2248 -2.1511 12.9803 -11.9702

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Energies

Energy Value Units
SCF Done: -2113.38373839 Eh
Zero-point correction 0.295828 Eh
Thermal correction to Energy 0.321449 Eh
Thermal correction to Enthalpy 0.322393 Eh
Thermal correction to Gibbs Free Energy 0.235720 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 -2113.148019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 1.5811 8.3460 9.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2447 -173.8972 -181.2248 -2.1511 12.9803 -11.9702

JOB |

Energies

Energy Value Units
SCF Done: -2113.38373839 Eh

Energy Value Units
HF -2113.3837384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 1.5811 8.3460 9.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2447 -173.8972 -181.2248 -2.1511 12.9803 -11.9702

JOB |

Energies

Energy Value Units
SCF Done: -2113.38373839 Eh

Energy Value Units
HF -2113.3837384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 1.5811 8.3460 9.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2447 -173.8972 -181.2248 -2.1511 12.9803 -11.9702

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2113.48713177 Eh

Energy Value Units
HF -2113.4871318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5420 1.4232 8.3857 9.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5869 -172.8756 -180.6182 -2.1036 13.1864 -11.6539

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