GENERAL INFO

Title: isoflucypram_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249227
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

JOB |

Energies

Energy Value Units
SCF Done: -1736.28728494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 -11.2478 -1.3419 11.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6710 -168.9750 -153.8177 -10.6669 -10.3890 1.1864

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Energies

Energy Value Units
SCF Done: -1736.28728494 Eh
Zero-point correction 0.376502 Eh
Thermal correction to Energy 0.402958 Eh
Thermal correction to Enthalpy 0.403903 Eh
Thermal correction to Gibbs Free Energy 0.317381 Eh
Sum of electronic and zero-point Energies -1735.910783 Eh
Sum of electronic and thermal Energies -1735.884327 Eh
Sum of electronic and thermal Enthalpies -1735.883382 Eh
Sum of electronic and thermal Free Energies -1735.969904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0708 -11.2478 -1.3419 11.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6710 -168.9750 -153.8177 -10.6669 -10.3890 1.1864

JOB |

Energies

Energy Value Units
SCF Done: -1736.28728494 Eh

Energy Value Units
HF -1736.2872849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 -11.2478 -1.3419 11.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6710 -168.9750 -153.8177 -10.6669 -10.3890 1.1864

JOB |

Energies

Energy Value Units
SCF Done: -1736.28728494 Eh

Energy Value Units
HF -1736.2872849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 -11.2478 -1.3419 11.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6710 -168.9750 -153.8177 -10.6669 -10.3890 1.1864

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1736.37530757 Eh

Energy Value Units
HF -1736.3753076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -11.1825 -1.2737 11.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0058 -168.7005 -153.3969 -10.1723 -10.1597 1.2224

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