GENERAL INFO

Title: fluindapyr_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424194
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20F3N3O
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: -1237.39324929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1343 -0.7252 -0.6162 7.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3819 -139.6169 -147.6246 -6.1724 -17.6779 -2.1008

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Energies

Energy Value Units
SCF Done: -1237.39324929 Eh
Zero-point correction 0.357938 Eh
Thermal correction to Energy 0.381431 Eh
Thermal correction to Enthalpy 0.382375 Eh
Thermal correction to Gibbs Free Energy 0.304768 Eh
Sum of electronic and zero-point Energies -1237.035312 Eh
Sum of electronic and thermal Energies -1237.011819 Eh
Sum of electronic and thermal Enthalpies -1237.010875 Eh
Sum of electronic and thermal Free Energies -1237.088481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1343 -0.7252 -0.6162 7.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3819 -139.6169 -147.6246 -6.1724 -17.6779 -2.1008

JOB |

Energies

Energy Value Units
SCF Done: -1237.39324929 Eh

Energy Value Units
HF -1237.3932493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1343 -0.7252 -0.6162 7.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3819 -139.6169 -147.6246 -6.1724 -17.6779 -2.1008

JOB |

Energies

Energy Value Units
SCF Done: -1237.39324929 Eh

Energy Value Units
HF -1237.3932493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1343 -0.7252 -0.6162 7.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3819 -139.6169 -147.6246 -6.1724 -17.6779 -2.1008

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1237.47190921 Eh

Energy Value Units
HF -1237.4719092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9397 -0.6436 -0.5694 6.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2970 -139.3013 -147.2164 -6.1305 -17.4019 -2.0529

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