GENERAL INFO

Title: isoflucypram_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424075
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: -1736.28211630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3760 -0.2645 7.1843 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4112 -160.1747 -156.2960 5.5514 -22.0643 2.7230

JOB |

Energies

Energy Value Units
SCF Done: -1736.28211629 Eh
Zero-point correction 0.376605 Eh
Thermal correction to Energy 0.403074 Eh
Thermal correction to Enthalpy 0.404018 Eh
Thermal correction to Gibbs Free Energy 0.317200 Eh
Sum of electronic and zero-point Energies -1735.905511 Eh
Sum of electronic and thermal Energies -1735.879042 Eh
Sum of electronic and thermal Enthalpies -1735.878098 Eh
Sum of electronic and thermal Free Energies -1735.964916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3760 -0.2645 7.1843 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4112 -160.1747 -156.2960 5.5514 -22.0643 2.7230

JOB |

Energies

Energy Value Units
SCF Done: -1736.28211630 Eh

Energy Value Units
HF -1736.2821163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3760 -0.2645 7.1843 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4112 -160.1747 -156.2960 5.5514 -22.0643 2.7230

JOB |

Energies

Energy Value Units
SCF Done: -1736.28211630 Eh

Energy Value Units
HF -1736.2821163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3760 -0.2645 7.1843 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4112 -160.1747 -156.2960 5.5514 -22.0643 2.7230

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.37007767 Eh

Energy Value Units
HF -1736.3700777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3249 -0.2892 7.0936 7.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6692 -159.8790 -155.8988 5.8920 -21.7835 2.7925

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