GENERAL INFO

Title: Flupyrimin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353106
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.38280673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1793 -10.8651 6.1245 13.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6769 -115.1413 -127.8086 29.8077 6.8916 0.7555

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Energies

Energy Value Units
SCF Done: -1500.38280673 Eh
Zero-point correction 0.207419 Eh
Thermal correction to Energy 0.225116 Eh
Thermal correction to Enthalpy 0.226060 Eh
Thermal correction to Gibbs Free Energy 0.157607 Eh
Sum of electronic and zero-point Energies -1500.175388 Eh
Sum of electronic and thermal Energies -1500.157691 Eh
Sum of electronic and thermal Enthalpies -1500.156746 Eh
Sum of electronic and thermal Free Energies -1500.225200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1793 -10.8651 6.1245 13.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6770 -115.1413 -127.8086 29.8077 6.8916 0.7555

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Energies

Energy Value Units
SCF Done: -1500.38280673 Eh

Energy Value Units
HF -1500.3828067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1793 -10.8651 6.1245 13.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6769 -115.1413 -127.8086 29.8077 6.8916 0.7555

JOB |

Energies

Energy Value Units
SCF Done: -1500.38280673 Eh

Energy Value Units
HF -1500.3828067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1793 -10.8651 6.1245 13.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6769 -115.1413 -127.8086 29.8077 6.8916 0.7555

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1500.45776377 Eh

Energy Value Units
HF -1500.4577638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0701 -10.7572 6.0769 13.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0022 -114.8625 -127.1616 29.3042 6.6219 0.7856

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