GENERAL INFO

Title: isoflucypram_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249316
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

JOB |

Energies

Energy Value Units
SCF Done: -1736.25978898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2426 -3.7854 5.0147 7.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5612 -167.6810 -158.1281 -8.7778 -15.4397 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -1736.25978898 Eh
Zero-point correction 0.377016 Eh
Thermal correction to Energy 0.403643 Eh
Thermal correction to Enthalpy 0.404587 Eh
Thermal correction to Gibbs Free Energy 0.316524 Eh
Sum of electronic and zero-point Energies -1735.882773 Eh
Sum of electronic and thermal Energies -1735.856146 Eh
Sum of electronic and thermal Enthalpies -1735.855202 Eh
Sum of electronic and thermal Free Energies -1735.943265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2426 -3.7854 5.0147 7.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5612 -167.6810 -158.1281 -8.7778 -15.4397 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -1736.25978898 Eh

Energy Value Units
HF -1736.259789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2426 -3.7854 5.0147 7.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5612 -167.6810 -158.1281 -8.7778 -15.4397 2.3409

JOB |

Energies

Energy Value Units
SCF Done: -1736.25978898 Eh

Energy Value Units
HF -1736.259789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2426 -3.7854 5.0147 7.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5612 -167.6810 -158.1281 -8.7778 -15.4397 2.3409

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1736.34939943 Eh

Energy Value Units
HF -1736.3493994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1584 -3.7857 4.8860 6.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6101 -167.2128 -157.8751 -8.4979 -15.0462 2.3830

Report data Creative Commons License
This HTML file Creative Commons License