GENERAL INFO

Title: Flupyrimin_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353103
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1500.38074286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6942 -14.7962 3.5533 18.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0830 -115.4521 -126.2578 16.2918 2.0751 1.0112

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Energies

Energy Value Units
SCF Done: -1500.38074286 Eh
Zero-point correction 0.207336 Eh
Thermal correction to Energy 0.224163 Eh
Thermal correction to Enthalpy 0.225107 Eh
Thermal correction to Gibbs Free Energy 0.159652 Eh
Sum of electronic and zero-point Energies -1500.173407 Eh
Sum of electronic and thermal Energies -1500.156580 Eh
Sum of electronic and thermal Enthalpies -1500.155636 Eh
Sum of electronic and thermal Free Energies -1500.221091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6942 -14.7962 3.5533 18.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0830 -115.4521 -126.2578 16.2918 2.0751 1.0112

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Energies

Energy Value Units
SCF Done: -1500.38074286 Eh

Energy Value Units
HF -1500.3807429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6942 -14.7962 3.5533 18.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0830 -115.4521 -126.2578 16.2917 2.0751 1.0112

JOB |

Energies

Energy Value Units
SCF Done: -1500.38074286 Eh

Energy Value Units
HF -1500.3807429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6942 -14.7962 3.5533 18.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0830 -115.4521 -126.2578 16.2917 2.0751 1.0112

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1500.45561754 Eh

Energy Value Units
HF -1500.4556175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5655 -14.5978 3.6203 17.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4122 -115.0771 -125.6688 16.1086 2.0251 1.0423

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