GENERAL INFO

Title: inpyrfluxam_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424102
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: -1138.12471514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2005 0.5207 -5.0409 11.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4144 -142.8428 -128.2670 0.9465 -0.3577 -3.0541

JOB |

Energies

Energy Value Units
SCF Done: -1138.12471514 Eh
Zero-point correction 0.366066 Eh
Thermal correction to Energy 0.388720 Eh
Thermal correction to Enthalpy 0.389664 Eh
Thermal correction to Gibbs Free Energy 0.313568 Eh
Sum of electronic and zero-point Energies -1137.758650 Eh
Sum of electronic and thermal Energies -1137.735995 Eh
Sum of electronic and thermal Enthalpies -1137.735051 Eh
Sum of electronic and thermal Free Energies -1137.811147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2005 0.5207 -5.0409 11.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4144 -142.8428 -128.2670 0.9465 -0.3577 -3.0541

JOB |

Energies

Energy Value Units
SCF Done: -1138.12471514 Eh

Energy Value Units
HF -1138.1247151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2005 0.5207 -5.0409 11.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4144 -142.8428 -128.2670 0.9465 -0.3577 -3.0541

JOB |

Energies

Energy Value Units
SCF Done: -1138.12471514 Eh

Energy Value Units
HF -1138.1247151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2005 0.5207 -5.0409 11.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4144 -142.8428 -128.2670 0.9465 -0.3577 -3.0541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.19735205 Eh

Energy Value Units
HF -1138.197352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0216 0.5923 -4.9545 11.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6215 -142.5602 -128.1155 1.2478 -0.5873 -2.9539

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