GENERAL INFO

Title: Fluacrypyrim_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345423
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H21F3N2O5
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: -1560.44870348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 7.7107 0.9284 7.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7046 -166.6511 -164.4980 5.8457 12.1157 8.4699

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Energies

Energy Value Units
SCF Done: -1560.44870348 Eh
Zero-point correction 0.390880 Eh
Thermal correction to Energy 0.419892 Eh
Thermal correction to Enthalpy 0.420836 Eh
Thermal correction to Gibbs Free Energy 0.330078 Eh
Sum of electronic and zero-point Energies -1560.057823 Eh
Sum of electronic and thermal Energies -1560.028812 Eh
Sum of electronic and thermal Enthalpies -1560.027867 Eh
Sum of electronic and thermal Free Energies -1560.118626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 7.7107 0.9284 7.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7047 -166.6511 -164.4980 5.8457 12.1157 8.4699

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Energies

Energy Value Units
SCF Done: -1560.44870348 Eh

Energy Value Units
HF -1560.4487035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 7.7107 0.9284 7.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7047 -166.6511 -164.4980 5.8457 12.1157 8.4699

JOB |

Energies

Energy Value Units
SCF Done: -1560.44870348 Eh

Energy Value Units
HF -1560.4487035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 7.7107 0.9284 7.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7047 -166.6511 -164.4980 5.8457 12.1157 8.4699

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.55531157 Eh

Energy Value Units
HF -1560.5553116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2540 7.7314 0.8264 7.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0646 -166.0590 -164.1594 5.4608 11.9290 8.5026

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