GENERAL INFO

Title: epoxiconazole_RS_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432423
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13ClFN3O
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: -1455.45871936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9826 -0.8787 -0.1675 7.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6814 -156.7269 -137.3876 -9.7449 1.7573 2.9032

JOB |

Energies

Energy Value Units
SCF Done: -1455.45871936 Eh
Zero-point correction 0.268992 Eh
Thermal correction to Energy 0.287938 Eh
Thermal correction to Enthalpy 0.288883 Eh
Thermal correction to Gibbs Free Energy 0.216569 Eh
Sum of electronic and zero-point Energies -1455.189727 Eh
Sum of electronic and thermal Energies -1455.170781 Eh
Sum of electronic and thermal Enthalpies -1455.169837 Eh
Sum of electronic and thermal Free Energies -1455.242150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9826 -0.8787 -0.1675 7.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6814 -156.7269 -137.3876 -9.7449 1.7573 2.9032

JOB |

Energies

Energy Value Units
SCF Done: -1455.45871936 Eh

Energy Value Units
HF -1455.4587194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9826 -0.8787 -0.1675 7.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6814 -156.7269 -137.3876 -9.7449 1.7573 2.9032

JOB |

Energies

Energy Value Units
SCF Done: -1455.45871936 Eh

Energy Value Units
HF -1455.4587194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9826 -0.8787 -0.1675 7.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6814 -156.7269 -137.3876 -9.7449 1.7573 2.9032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.53191898 Eh

Energy Value Units
HF -1455.531919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8260 -0.9020 -0.1088 6.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9453 -155.9174 -137.0560 -9.7945 1.6400 2.7673

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