GENERAL INFO

Title: isoflucypram_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249170
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClF3N3O
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: -1736.27962328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 -7.4711 -5.7625 9.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0766 -166.6846 -179.8314 -3.0869 6.6433 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -1736.27962328 Eh
Zero-point correction 0.376420 Eh
Thermal correction to Energy 0.403033 Eh
Thermal correction to Enthalpy 0.403977 Eh
Thermal correction to Gibbs Free Energy 0.316300 Eh
Sum of electronic and zero-point Energies -1735.903203 Eh
Sum of electronic and thermal Energies -1735.876591 Eh
Sum of electronic and thermal Enthalpies -1735.875646 Eh
Sum of electronic and thermal Free Energies -1735.963324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 -7.4711 -5.7625 9.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0766 -166.6846 -179.8314 -3.0869 6.6433 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -1736.27962328 Eh

Energy Value Units
HF -1736.2796233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 -7.4711 -5.7625 9.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0766 -166.6846 -179.8314 -3.0869 6.6433 -0.4944

JOB |

Energies

Energy Value Units
SCF Done: -1736.27962328 Eh

Energy Value Units
HF -1736.2796233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 -7.4711 -5.7625 9.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0766 -166.6846 -179.8314 -3.0869 6.6433 -0.4944

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36722761 Eh

Energy Value Units
HF -1736.3672276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9753 -7.4907 -5.6488 9.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4424 -166.2645 -179.1583 -2.7768 6.4384 -0.4020

Report data Creative Commons License
This HTML file Creative Commons License