GENERAL INFO

Title: Flupyradifurone_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353116
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: -1384.08000850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2598 -9.7969 7.7550 12.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0695 -164.3655 -107.0200 -28.8526 -8.2052 2.5408

JOB |

Energies

Energy Value Units
SCF Done: -1384.08000850 Eh
Zero-point correction 0.221565 Eh
Thermal correction to Energy 0.238189 Eh
Thermal correction to Enthalpy 0.239133 Eh
Thermal correction to Gibbs Free Energy 0.174838 Eh
Sum of electronic and zero-point Energies -1383.858444 Eh
Sum of electronic and thermal Energies -1383.841819 Eh
Sum of electronic and thermal Enthalpies -1383.840875 Eh
Sum of electronic and thermal Free Energies -1383.905171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2598 -9.7969 7.7550 12.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0695 -164.3655 -107.0200 -28.8526 -8.2052 2.5408

JOB |

Energies

Energy Value Units
SCF Done: -1384.08000850 Eh

Energy Value Units
HF -1384.0800085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2598 -9.7969 7.7550 12.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0695 -164.3655 -107.0200 -28.8526 -8.2052 2.5408

JOB |

Energies

Energy Value Units
SCF Done: -1384.08000850 Eh

Energy Value Units
HF -1384.0800085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2598 -9.7969 7.7550 12.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0695 -164.3655 -107.0200 -28.8526 -8.2052 2.5408

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1384.14575519 Eh

Energy Value Units
HF -1384.1457552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2530 -9.7749 7.6002 12.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3520 -163.1197 -106.6703 -28.4247 -8.1075 2.4749

Report data Creative Commons License
This HTML file Creative Commons License