GENERAL INFO

Title: Flupyradifurone_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353118
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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

JOB |

Energies

Energy Value Units
SCF Done: -1384.08004445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1982 -8.6066 6.7617 11.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2524 -159.1122 -111.5035 18.7450 7.6300 4.8411

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Energies

Energy Value Units
SCF Done: -1384.08004445 Eh
Zero-point correction 0.221503 Eh
Thermal correction to Energy 0.238177 Eh
Thermal correction to Enthalpy 0.239121 Eh
Thermal correction to Gibbs Free Energy 0.174399 Eh
Sum of electronic and zero-point Energies -1383.858542 Eh
Sum of electronic and thermal Energies -1383.841868 Eh
Sum of electronic and thermal Enthalpies -1383.840923 Eh
Sum of electronic and thermal Free Energies -1383.905646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1982 -8.6066 6.7617 11.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2524 -159.1122 -111.5035 18.7450 7.6300 4.8411

JOB |

Energies

Energy Value Units
SCF Done: -1384.08004445 Eh

Energy Value Units
HF -1384.0800444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1982 -8.6066 6.7617 11.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2524 -159.1122 -111.5035 18.7450 7.6300 4.8411

JOB |

Energies

Energy Value Units
SCF Done: -1384.08004445 Eh

Energy Value Units
HF -1384.0800444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1982 -8.6066 6.7617 11.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2524 -159.1122 -111.5035 18.7450 7.6300 4.8411

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1384.14579271 Eh

Energy Value Units
HF -1384.1457927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1701 -8.5587 6.6954 11.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6595 -157.5645 -111.0446 18.8396 7.2559 4.9334

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