GENERAL INFO

Title: isoflucypram_CONF175_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249199
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: -1736.27954690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2678 -11.6448 2.2676 13.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9891 -172.4486 -153.6523 -3.4017 -3.2241 5.9417

JOB |

Energies

Energy Value Units
SCF Done: -1736.27954690 Eh
Zero-point correction 0.376435 Eh
Thermal correction to Energy 0.402875 Eh
Thermal correction to Enthalpy 0.403819 Eh
Thermal correction to Gibbs Free Energy 0.317796 Eh
Sum of electronic and zero-point Energies -1735.903112 Eh
Sum of electronic and thermal Energies -1735.876672 Eh
Sum of electronic and thermal Enthalpies -1735.875728 Eh
Sum of electronic and thermal Free Energies -1735.961751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2678 -11.6448 2.2676 13.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9891 -172.4486 -153.6523 -3.4017 -3.2241 5.9417

JOB |

Energies

Energy Value Units
SCF Done: -1736.27954690 Eh

Energy Value Units
HF -1736.2795469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2678 -11.6448 2.2676 13.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9891 -172.4486 -153.6523 -3.4017 -3.2241 5.9417

JOB |

Energies

Energy Value Units
SCF Done: -1736.27954690 Eh

Energy Value Units
HF -1736.2795469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2678 -11.6448 2.2676 13.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9891 -172.4486 -153.6523 -3.4017 -3.2241 5.9417

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36750647 Eh

Energy Value Units
HF -1736.3675065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1442 -11.5832 2.2759 13.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5909 -171.8508 -153.2787 -3.3689 -3.1043 5.8773

Report data Creative Commons License
This HTML file Creative Commons License