GENERAL INFO

Title: tetraconazole_CONF447_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431809
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2F4N3O
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: -2061.67574250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 -4.5721 -0.9882 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1448 -163.0689 -137.9685 9.6771 9.0765 6.2831

JOB |

Energies

Energy Value Units
SCF Done: -2061.67574250 Eh
Zero-point correction 0.236114 Eh
Thermal correction to Energy 0.257230 Eh
Thermal correction to Enthalpy 0.258174 Eh
Thermal correction to Gibbs Free Energy 0.181151 Eh
Sum of electronic and zero-point Energies -2061.439628 Eh
Sum of electronic and thermal Energies -2061.418512 Eh
Sum of electronic and thermal Enthalpies -2061.417568 Eh
Sum of electronic and thermal Free Energies -2061.494592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 -4.5721 -0.9882 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1448 -163.0689 -137.9685 9.6771 9.0765 6.2831

JOB |

Energies

Energy Value Units
SCF Done: -2061.67574250 Eh

Energy Value Units
HF -2061.6757425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 -4.5721 -0.9882 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1448 -163.0689 -137.9685 9.6771 9.0765 6.2831

JOB |

Energies

Energy Value Units
SCF Done: -2061.67574250 Eh

Energy Value Units
HF -2061.6757425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 -4.5721 -0.9882 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1448 -163.0689 -137.9685 9.6771 9.0765 6.2831

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76038282 Eh

Energy Value Units
HF -2061.7603828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1802 -4.5081 -1.0222 4.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9923 -162.1912 -137.4943 9.3996 8.6833 6.0323

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