GENERAL INFO

Title: isoflucypram_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424073
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: -1736.28301754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 -4.8334 7.1415 8.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7218 -165.3561 -155.4158 22.2841 -19.3690 6.2885

JOB |

Energies

Energy Value Units
SCF Done: -1736.28301754 Eh
Zero-point correction 0.376730 Eh
Thermal correction to Energy 0.403154 Eh
Thermal correction to Enthalpy 0.404098 Eh
Thermal correction to Gibbs Free Energy 0.317866 Eh
Sum of electronic and zero-point Energies -1735.906288 Eh
Sum of electronic and thermal Energies -1735.879864 Eh
Sum of electronic and thermal Enthalpies -1735.878920 Eh
Sum of electronic and thermal Free Energies -1735.965151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 -4.8334 7.1415 8.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7218 -165.3561 -155.4158 22.2841 -19.3690 6.2885

JOB |

Energies

Energy Value Units
SCF Done: -1736.28301754 Eh

Energy Value Units
HF -1736.2830175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 -4.8334 7.1415 8.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7218 -165.3561 -155.4158 22.2841 -19.3690 6.2885

JOB |

Energies

Energy Value Units
SCF Done: -1736.28301754 Eh

Energy Value Units
HF -1736.2830175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 -4.8334 7.1415 8.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7218 -165.3561 -155.4158 22.2841 -19.3690 6.2885

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.37084429 Eh

Energy Value Units
HF -1736.3708443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2594 -4.7198 7.0137 8.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9693 -164.9149 -154.8724 22.0463 -19.0351 6.1289

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