GENERAL INFO

Title: flupoxam_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372050
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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: -2061.88981544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 -0.6732 6.4571 8.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1270 -168.5964 -187.9908 23.1428 -10.0365 7.0601

JOB |

Energies

Energy Value Units
SCF Done: -2061.88981544 Eh
Zero-point correction 0.315460 Eh
Thermal correction to Energy 0.342601 Eh
Thermal correction to Enthalpy 0.343545 Eh
Thermal correction to Gibbs Free Energy 0.254670 Eh
Sum of electronic and zero-point Energies -2061.574355 Eh
Sum of electronic and thermal Energies -2061.547214 Eh
Sum of electronic and thermal Enthalpies -2061.546270 Eh
Sum of electronic and thermal Free Energies -2061.635146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 -0.6732 6.4571 8.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1270 -168.5964 -187.9908 23.1428 -10.0365 7.0601

JOB |

Energies

Energy Value Units
SCF Done: -2061.88981544 Eh

Energy Value Units
HF -2061.8898154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 -0.6732 6.4571 8.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1271 -168.5964 -187.9908 23.1428 -10.0365 7.0601

JOB |

Energies

Energy Value Units
SCF Done: -2061.88981544 Eh

Energy Value Units
HF -2061.8898154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8564 -0.6732 6.4571 8.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1271 -168.5964 -187.9908 23.1428 -10.0365 7.0601

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2062.00215456 Eh

Energy Value Units
HF -2062.0021546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7988 -0.7838 6.2993 7.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1107 -168.0675 -186.9680 22.7325 -10.1921 6.7759

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