GENERAL INFO

Title: inpyrfluxam_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424104
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: -1138.12387672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9342 -0.0539 -0.4260 4.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5317 -138.9256 -144.2309 14.3026 10.7383 -4.5885

JOB |

Energies

Energy Value Units
SCF Done: -1138.12387672 Eh
Zero-point correction 0.366447 Eh
Thermal correction to Energy 0.389034 Eh
Thermal correction to Enthalpy 0.389978 Eh
Thermal correction to Gibbs Free Energy 0.314360 Eh
Sum of electronic and zero-point Energies -1137.757430 Eh
Sum of electronic and thermal Energies -1137.734843 Eh
Sum of electronic and thermal Enthalpies -1137.733899 Eh
Sum of electronic and thermal Free Energies -1137.809517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9342 -0.0539 -0.4260 4.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5317 -138.9256 -144.2309 14.3026 10.7383 -4.5885

JOB |

Energies

Energy Value Units
SCF Done: -1138.12387672 Eh

Energy Value Units
HF -1138.1238767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9342 -0.0539 -0.4260 4.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5317 -138.9256 -144.2309 14.3026 10.7383 -4.5885

JOB |

Energies

Energy Value Units
SCF Done: -1138.12387672 Eh

Energy Value Units
HF -1138.1238767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9342 -0.0539 -0.4260 4.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5317 -138.9256 -144.2309 14.3026 10.7383 -4.5885

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.19661952 Eh

Energy Value Units
HF -1138.1966195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8593 -0.0066 -0.3734 4.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2942 -138.5724 -143.9113 13.9763 10.7654 -4.5158

Report data Creative Commons License
This HTML file Creative Commons License