GENERAL INFO

Title: isoflucypram_CONF130_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424080
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1736.28759993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 2.5266 7.6962 8.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7564 -167.2627 -170.8548 -26.7993 -9.8159 -6.1334

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Energies

Energy Value Units
SCF Done: -1736.28759993 Eh
Zero-point correction 0.376250 Eh
Thermal correction to Energy 0.402898 Eh
Thermal correction to Enthalpy 0.403842 Eh
Thermal correction to Gibbs Free Energy 0.315828 Eh
Sum of electronic and zero-point Energies -1735.911350 Eh
Sum of electronic and thermal Energies -1735.884702 Eh
Sum of electronic and thermal Enthalpies -1735.883758 Eh
Sum of electronic and thermal Free Energies -1735.971772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 2.5266 7.6962 8.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7564 -167.2627 -170.8548 -26.7993 -9.8159 -6.1334

JOB |

Energies

Energy Value Units
SCF Done: -1736.28759993 Eh

Energy Value Units
HF -1736.2875999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 2.5266 7.6962 8.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7564 -167.2627 -170.8548 -26.7993 -9.8159 -6.1334

JOB |

Energies

Energy Value Units
SCF Done: -1736.28759993 Eh

Energy Value Units
HF -1736.2875999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 2.5266 7.6962 8.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7564 -167.2627 -170.8548 -26.7993 -9.8159 -6.1334

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1736.37584359 Eh

Energy Value Units
HF -1736.3758436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6570 2.4375 7.6112 8.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4553 -166.7644 -170.0768 -26.4427 -9.6981 -5.9861

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