GENERAL INFO

Title: tetraconazole_CONF129_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431813
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: -2061.67596081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1690 1.8830 5.9621 6.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2664 -157.3342 -143.1484 2.7377 0.1165 6.1077

JOB |

Energies

Energy Value Units
SCF Done: -2061.67596081 Eh
Zero-point correction 0.236227 Eh
Thermal correction to Energy 0.257266 Eh
Thermal correction to Enthalpy 0.258210 Eh
Thermal correction to Gibbs Free Energy 0.180566 Eh
Sum of electronic and zero-point Energies -2061.439734 Eh
Sum of electronic and thermal Energies -2061.418695 Eh
Sum of electronic and thermal Enthalpies -2061.417751 Eh
Sum of electronic and thermal Free Energies -2061.495395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1690 1.8830 5.9621 6.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2664 -157.3342 -143.1484 2.7377 0.1165 6.1076

JOB |

Energies

Energy Value Units
SCF Done: -2061.67596081 Eh

Energy Value Units
HF -2061.6759608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1690 1.8830 5.9621 6.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2664 -157.3342 -143.1484 2.7377 0.1165 6.1077

JOB |

Energies

Energy Value Units
SCF Done: -2061.67596081 Eh

Energy Value Units
HF -2061.6759608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1690 1.8830 5.9621 6.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2664 -157.3342 -143.1484 2.7377 0.1165 6.1077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76026886 Eh

Energy Value Units
HF -2061.7602689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1303 1.8110 5.8414 6.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3805 -156.5649 -142.6826 2.5456 -0.1522 6.0493

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