GENERAL INFO

Title: inpyrfluxam_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424105
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H21F2N3O
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: -1138.12508131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9009 -0.4507 -0.9174 5.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3307 -137.4921 -143.7878 13.7140 11.3071 -3.5311

JOB |

Energies

Energy Value Units
SCF Done: -1138.12508131 Eh
Zero-point correction 0.366258 Eh
Thermal correction to Energy 0.388848 Eh
Thermal correction to Enthalpy 0.389792 Eh
Thermal correction to Gibbs Free Energy 0.314164 Eh
Sum of electronic and zero-point Energies -1137.758823 Eh
Sum of electronic and thermal Energies -1137.736233 Eh
Sum of electronic and thermal Enthalpies -1137.735289 Eh
Sum of electronic and thermal Free Energies -1137.810917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9009 -0.4507 -0.9174 5.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3307 -137.4921 -143.7878 13.7140 11.3071 -3.5311

JOB |

Energies

Energy Value Units
SCF Done: -1138.12508131 Eh

Energy Value Units
HF -1138.1250813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9009 -0.4507 -0.9174 5.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3307 -137.4921 -143.7878 13.7140 11.3071 -3.5311

JOB |

Energies

Energy Value Units
SCF Done: -1138.12508131 Eh

Energy Value Units
HF -1138.1250813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9009 -0.4507 -0.9174 5.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3307 -137.4921 -143.7878 13.7140 11.3071 -3.5311

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.19797494 Eh

Energy Value Units
HF -1138.1979749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8310 -0.3902 -0.8589 4.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0903 -137.1697 -143.4403 13.3933 11.3157 -3.4415

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