GENERAL INFO

Title: Fluacrypyrim_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345429
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: -1560.45446225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4160 2.5956 -0.8974 6.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1662 -171.7906 -154.7515 5.2947 -9.0165 4.8091

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Energies

Energy Value Units
SCF Done: -1560.45446225 Eh
Zero-point correction 0.392935 Eh
Thermal correction to Energy 0.421470 Eh
Thermal correction to Enthalpy 0.422415 Eh
Thermal correction to Gibbs Free Energy 0.333131 Eh
Sum of electronic and zero-point Energies -1560.061527 Eh
Sum of electronic and thermal Energies -1560.032992 Eh
Sum of electronic and thermal Enthalpies -1560.032048 Eh
Sum of electronic and thermal Free Energies -1560.121331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4160 2.5956 -0.8974 6.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1662 -171.7906 -154.7515 5.2947 -9.0165 4.8091

JOB |

Energies

Energy Value Units
SCF Done: -1560.45446225 Eh

Energy Value Units
HF -1560.4544623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4160 2.5956 -0.8974 6.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1662 -171.7906 -154.7515 5.2947 -9.0165 4.8091

JOB |

Energies

Energy Value Units
SCF Done: -1560.45446225 Eh

Energy Value Units
HF -1560.4544623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4160 2.5956 -0.8974 6.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1662 -171.7906 -154.7515 5.2947 -9.0165 4.8091

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.56175625 Eh

Energy Value Units
HF -1560.5617562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2717 2.6805 -0.8789 6.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8699 -171.5820 -154.5788 4.8163 -8.8371 4.9437

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