GENERAL INFO

Title: isoflucypram_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424071
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: -1736.28161350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9652 -9.2833 6.1820 11.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6481 -163.1624 -178.1263 -6.0573 13.4503 0.4193

JOB |

Energies

Energy Value Units
SCF Done: -1736.28161350 Eh
Zero-point correction 0.376292 Eh
Thermal correction to Energy 0.402796 Eh
Thermal correction to Enthalpy 0.403740 Eh
Thermal correction to Gibbs Free Energy 0.317301 Eh
Sum of electronic and zero-point Energies -1735.905322 Eh
Sum of electronic and thermal Energies -1735.878818 Eh
Sum of electronic and thermal Enthalpies -1735.877874 Eh
Sum of electronic and thermal Free Energies -1735.964312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9652 -9.2833 6.1820 11.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6481 -163.1624 -178.1263 -6.0573 13.4503 0.4193

JOB |

Energies

Energy Value Units
SCF Done: -1736.28161350 Eh

Energy Value Units
HF -1736.2816135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9652 -9.2833 6.1820 11.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6481 -163.1624 -178.1263 -6.0573 13.4503 0.4193

JOB |

Energies

Energy Value Units
SCF Done: -1736.28161350 Eh

Energy Value Units
HF -1736.2816135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9652 -9.2833 6.1820 11.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6481 -163.1624 -178.1263 -6.0573 13.4503 0.4193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.36966070 Eh

Energy Value Units
HF -1736.3696607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8476 -9.2739 6.0624 11.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3568 -162.7025 -177.3339 -6.2736 13.2303 0.2901

Report data Creative Commons License
This HTML file Creative Commons License