GENERAL INFO

Title: fomesafen_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365363
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O6S
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: -2296.76545838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6312 -4.1536 -0.4037 11.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3360 -168.3899 -181.4299 9.6853 -6.5998 -1.2008

JOB |

Energies

Energy Value Units
SCF Done: -2296.76545839 Eh
Zero-point correction 0.245189 Eh
Thermal correction to Energy 0.270420 Eh
Thermal correction to Enthalpy 0.271365 Eh
Thermal correction to Gibbs Free Energy 0.185995 Eh
Sum of electronic and zero-point Energies -2296.520269 Eh
Sum of electronic and thermal Energies -2296.495038 Eh
Sum of electronic and thermal Enthalpies -2296.494094 Eh
Sum of electronic and thermal Free Energies -2296.579463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6312 -4.1536 -0.4037 11.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3360 -168.3899 -181.4299 9.6853 -6.5998 -1.2008

JOB |

Energies

Energy Value Units
SCF Done: -2296.76545839 Eh

Energy Value Units
HF -2296.7654584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6312 -4.1536 -0.4037 11.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3360 -168.3899 -181.4299 9.6853 -6.5998 -1.2008

JOB |

Energies

Energy Value Units
SCF Done: -2296.76545838 Eh

Energy Value Units
HF -2296.7654584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6312 -4.1536 -0.4037 11.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3360 -168.3899 -181.4299 9.6853 -6.5998 -1.2008

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.92087752 Eh

Energy Value Units
HF -2296.9208775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4445 -4.0667 -0.3120 11.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3691 -166.4799 -180.4076 8.9595 -6.7496 -1.3295

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