GENERAL INFO

Title: isoflucypram_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249243
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: -1736.28682789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 0.0740 4.1918 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4345 -165.9208 -173.1861 -25.8235 1.6316 -2.7726

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Energies

Energy Value Units
SCF Done: -1736.28682789 Eh
Zero-point correction 0.376296 Eh
Thermal correction to Energy 0.402958 Eh
Thermal correction to Enthalpy 0.403902 Eh
Thermal correction to Gibbs Free Energy 0.316172 Eh
Sum of electronic and zero-point Energies -1735.910532 Eh
Sum of electronic and thermal Energies -1735.883870 Eh
Sum of electronic and thermal Enthalpies -1735.882926 Eh
Sum of electronic and thermal Free Energies -1735.970655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 0.0740 4.1918 4.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4345 -165.9208 -173.1861 -25.8235 1.6316 -2.7726

JOB |

Energies

Energy Value Units
SCF Done: -1736.28682789 Eh

Energy Value Units
HF -1736.2868279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 0.0740 4.1918 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4345 -165.9208 -173.1861 -25.8235 1.6316 -2.7726

JOB |

Energies

Energy Value Units
SCF Done: -1736.28682789 Eh

Energy Value Units
HF -1736.2868279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0437 0.0740 4.1918 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4345 -165.9208 -173.1861 -25.8235 1.6316 -2.7726

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1736.37483762 Eh

Energy Value Units
HF -1736.3748376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9196 0.0317 4.1598 4.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1726 -165.4076 -172.4400 -25.6169 1.5303 -2.8503

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