GENERAL INFO

Title: flupoxam_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293799
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: -2061.88929744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -3.8028 4.3501 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6759 -175.8941 -185.1351 -30.8015 4.6063 8.1359

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Energies

Energy Value Units
SCF Done: -2061.88929744 Eh
Zero-point correction 0.315478 Eh
Thermal correction to Energy 0.342615 Eh
Thermal correction to Enthalpy 0.343559 Eh
Thermal correction to Gibbs Free Energy 0.254471 Eh
Sum of electronic and zero-point Energies -2061.573820 Eh
Sum of electronic and thermal Energies -2061.546682 Eh
Sum of electronic and thermal Enthalpies -2061.545738 Eh
Sum of electronic and thermal Free Energies -2061.634827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -3.8028 4.3501 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6759 -175.8941 -185.1351 -30.8015 4.6063 8.1359

JOB |

Energies

Energy Value Units
SCF Done: -2061.88929744 Eh

Energy Value Units
HF -2061.8892974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -3.8028 4.3501 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6759 -175.8941 -185.1351 -30.8015 4.6063 8.1359

JOB |

Energies

Energy Value Units
SCF Done: -2061.88929744 Eh

Energy Value Units
HF -2061.8892974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -3.8028 4.3501 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6759 -175.8941 -185.1351 -30.8015 4.6063 8.1359

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2062.00174315 Eh

Energy Value Units
HF -2062.0017431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 -3.8328 4.1990 6.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3990 -175.2175 -184.0134 -30.3526 4.8441 7.8864

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