GENERAL INFO

Title: isoflucypram_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424079
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: -1736.29024182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 -4.3436 6.6667 7.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5076 -164.6536 -156.0811 20.7691 -18.7519 5.4772

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Energies

Energy Value Units
SCF Done: -1736.29024182 Eh
Zero-point correction 0.376945 Eh
Thermal correction to Energy 0.403210 Eh
Thermal correction to Enthalpy 0.404154 Eh
Thermal correction to Gibbs Free Energy 0.319203 Eh
Sum of electronic and zero-point Energies -1735.913297 Eh
Sum of electronic and thermal Energies -1735.887032 Eh
Sum of electronic and thermal Enthalpies -1735.886088 Eh
Sum of electronic and thermal Free Energies -1735.971039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 -4.3436 6.6667 7.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5076 -164.6536 -156.0811 20.7691 -18.7519 5.4772

JOB |

Energies

Energy Value Units
SCF Done: -1736.29024182 Eh

Energy Value Units
HF -1736.2902418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 -4.3436 6.6667 7.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5076 -164.6536 -156.0811 20.7691 -18.7519 5.4772

JOB |

Energies

Energy Value Units
SCF Done: -1736.29024182 Eh

Energy Value Units
HF -1736.2902418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 -4.3436 6.6667 7.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5076 -164.6536 -156.0811 20.7691 -18.7519 5.4772

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1736.37838524 Eh

Energy Value Units
HF -1736.3783852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0851 -4.2282 6.5313 7.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7502 -164.1900 -155.5518 20.5260 -18.4047 5.3138

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