GENERAL INFO

Title: isoflucypram_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249172
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: -1736.28047302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8278 -10.1608 4.1735 11.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5240 -171.0338 -168.7974 -15.4045 10.5834 -5.4036

JOB |

Energies

Energy Value Units
SCF Done: -1736.28047302 Eh
Zero-point correction 0.376218 Eh
Thermal correction to Energy 0.401913 Eh
Thermal correction to Enthalpy 0.402857 Eh
Thermal correction to Gibbs Free Energy 0.318160 Eh
Sum of electronic and zero-point Energies -1735.904256 Eh
Sum of electronic and thermal Energies -1735.878560 Eh
Sum of electronic and thermal Enthalpies -1735.877616 Eh
Sum of electronic and thermal Free Energies -1735.962313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8278 -10.1608 4.1735 11.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5240 -171.0339 -168.7974 -15.4045 10.5834 -5.4036

JOB |

Energies

Energy Value Units
SCF Done: -1736.28047302 Eh

Energy Value Units
HF -1736.280473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8278 -10.1608 4.1735 11.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5240 -171.0338 -168.7974 -15.4045 10.5834 -5.4036

JOB |

Energies

Energy Value Units
SCF Done: -1736.28047302 Eh

Energy Value Units
HF -1736.280473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8278 -10.1608 4.1735 11.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5240 -171.0338 -168.7974 -15.4045 10.5834 -5.4036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36854212 Eh

Energy Value Units
HF -1736.3685421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8017 -10.1026 4.1760 10.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6868 -170.2309 -168.3704 -15.1643 10.4582 -5.3691

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