GENERAL INFO

Title: isoflucypram_CONF130_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424074
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: -1736.28052032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 2.6151 8.6906 9.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1211 -166.7804 -171.5974 -26.9331 -10.3676 -6.3363

JOB |

Energies

Energy Value Units
SCF Done: -1736.28052032 Eh
Zero-point correction 0.376372 Eh
Thermal correction to Energy 0.402923 Eh
Thermal correction to Enthalpy 0.403868 Eh
Thermal correction to Gibbs Free Energy 0.316920 Eh
Sum of electronic and zero-point Energies -1735.904148 Eh
Sum of electronic and thermal Energies -1735.877597 Eh
Sum of electronic and thermal Enthalpies -1735.876653 Eh
Sum of electronic and thermal Free Energies -1735.963600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 2.6151 8.6906 9.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1211 -166.7804 -171.5974 -26.9331 -10.3676 -6.3363

JOB |

Energies

Energy Value Units
SCF Done: -1736.28052032 Eh

Energy Value Units
HF -1736.2805203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 2.6151 8.6906 9.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1211 -166.7804 -171.5974 -26.9331 -10.3676 -6.3363

JOB |

Energies

Energy Value Units
SCF Done: -1736.28052032 Eh

Energy Value Units
HF -1736.2805203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 2.6151 8.6906 9.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1211 -166.7804 -171.5974 -26.9331 -10.3676 -6.3363

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36851061 Eh

Energy Value Units
HF -1736.3685106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 2.5323 8.6193 9.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7991 -166.2878 -170.8276 -26.6044 -10.2440 -6.1793

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