GENERAL INFO

Title: epoxiconazole_RR_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432435
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1455.45403048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -1.0749 2.6566 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3671 -146.4554 -138.6252 2.1669 -10.2901 -1.7578

JOB |

Energies

Energy Value Units
SCF Done: -1455.45403048 Eh
Zero-point correction 0.269263 Eh
Thermal correction to Energy 0.287057 Eh
Thermal correction to Enthalpy 0.288001 Eh
Thermal correction to Gibbs Free Energy 0.221743 Eh
Sum of electronic and zero-point Energies -1455.184768 Eh
Sum of electronic and thermal Energies -1455.166974 Eh
Sum of electronic and thermal Enthalpies -1455.166030 Eh
Sum of electronic and thermal Free Energies -1455.232288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -1.0749 2.6566 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3671 -146.4554 -138.6252 2.1669 -10.2901 -1.7578

JOB |

Energies

Energy Value Units
SCF Done: -1455.45403048 Eh

Energy Value Units
HF -1455.4540305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -1.0749 2.6566 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3671 -146.4554 -138.6252 2.1669 -10.2901 -1.7578

JOB |

Energies

Energy Value Units
SCF Done: -1455.45403048 Eh

Energy Value Units
HF -1455.4540305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -1.0749 2.6566 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3671 -146.4554 -138.6252 2.1669 -10.2901 -1.7578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.52718246 Eh

Energy Value Units
HF -1455.5271825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8248 -0.9975 2.6523 4.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9810 -145.5230 -138.1309 1.8734 -10.0594 -2.0375

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