GENERAL INFO

Title: isoflucypram_CONF119_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249215
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: -1736.28069661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 1.7471 9.2261 9.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4043 -164.9118 -174.9175 -26.3066 -14.2279 -4.1738

JOB |

Energies

Energy Value Units
SCF Done: -1736.28069661 Eh
Zero-point correction 0.376276 Eh
Thermal correction to Energy 0.402887 Eh
Thermal correction to Enthalpy 0.403831 Eh
Thermal correction to Gibbs Free Energy 0.316574 Eh
Sum of electronic and zero-point Energies -1735.904421 Eh
Sum of electronic and thermal Energies -1735.877810 Eh
Sum of electronic and thermal Enthalpies -1735.876866 Eh
Sum of electronic and thermal Free Energies -1735.964122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 1.7471 9.2261 9.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4043 -164.9118 -174.9175 -26.3066 -14.2279 -4.1738

JOB |

Energies

Energy Value Units
SCF Done: -1736.28069661 Eh

Energy Value Units
HF -1736.2806966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 1.7471 9.2261 9.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4043 -164.9118 -174.9175 -26.3066 -14.2279 -4.1738

JOB |

Energies

Energy Value Units
SCF Done: -1736.28069661 Eh

Energy Value Units
HF -1736.2806966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 1.7471 9.2261 9.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4043 -164.9118 -174.9175 -26.3066 -14.2279 -4.1738

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36866274 Eh

Energy Value Units
HF -1736.3686627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 1.6683 9.1195 9.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0746 -164.4336 -174.1028 -25.9784 -14.0391 -4.0434

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