GENERAL INFO

Title: Fluacrypyrim_CONF130_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345432
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H21F3N2O5
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: -1560.45318721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6903 -0.1467 1.8896 6.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9852 -153.8043 -166.9323 5.4790 0.5127 11.4839

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Energies

Energy Value Units
SCF Done: -1560.45318721 Eh
Zero-point correction 0.391241 Eh
Thermal correction to Energy 0.420289 Eh
Thermal correction to Enthalpy 0.421233 Eh
Thermal correction to Gibbs Free Energy 0.330257 Eh
Sum of electronic and zero-point Energies -1560.061946 Eh
Sum of electronic and thermal Energies -1560.032898 Eh
Sum of electronic and thermal Enthalpies -1560.031954 Eh
Sum of electronic and thermal Free Energies -1560.122930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6903 -0.1467 1.8896 6.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9852 -153.8043 -166.9323 5.4790 0.5127 11.4839

JOB |

Energies

Energy Value Units
SCF Done: -1560.45318721 Eh

Energy Value Units
HF -1560.4531872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6903 -0.1467 1.8896 6.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9852 -153.8043 -166.9323 5.4790 0.5127 11.4839

JOB |

Energies

Energy Value Units
SCF Done: -1560.45318721 Eh

Energy Value Units
HF -1560.4531872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6903 -0.1467 1.8896 6.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9852 -153.8043 -166.9323 5.4790 0.5127 11.4839

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.56039389 Eh

Energy Value Units
HF -1560.5603939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5597 -0.2587 1.9160 6.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6632 -153.4999 -166.7211 5.0960 0.5979 11.2648

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