GENERAL INFO

Title: Flupyrimin_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353100
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.38076575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1695 -15.5964 3.7354 17.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4171 -112.9404 -126.6538 -15.2707 -2.1341 1.3082

JOB |

Energies

Energy Value Units
SCF Done: -1500.38076575 Eh
Zero-point correction 0.207210 Eh
Thermal correction to Energy 0.224928 Eh
Thermal correction to Enthalpy 0.225872 Eh
Thermal correction to Gibbs Free Energy 0.157459 Eh
Sum of electronic and zero-point Energies -1500.173556 Eh
Sum of electronic and thermal Energies -1500.155838 Eh
Sum of electronic and thermal Enthalpies -1500.154893 Eh
Sum of electronic and thermal Free Energies -1500.223307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1695 -15.5964 3.7354 17.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4171 -112.9404 -126.6538 -15.2707 -2.1341 1.3082

JOB |

Energies

Energy Value Units
SCF Done: -1500.38076575 Eh

Energy Value Units
HF -1500.3807657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1695 -15.5964 3.7354 17.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4171 -112.9404 -126.6538 -15.2707 -2.1341 1.3082

JOB |

Energies

Energy Value Units
SCF Done: -1500.38076575 Eh

Energy Value Units
HF -1500.3807657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1695 -15.5964 3.7354 17.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4171 -112.9404 -126.6538 -15.2707 -2.1341 1.3082

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1500.45560634 Eh

Energy Value Units
HF -1500.4556063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0571 -15.3826 3.8006 17.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7224 -112.6138 -126.0524 -15.1324 -2.0720 1.3407

Report data Creative Commons License
This HTML file Creative Commons License