GENERAL INFO

Title: tetraconazole_CONF347_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431810
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: -2061.67596079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1691 1.8833 5.9620 6.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2595 -157.3337 -143.1511 2.7362 0.1144 6.1091

JOB |

Energies

Energy Value Units
SCF Done: -2061.67596079 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 0.180563 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 -2061.417750 Eh
Sum of electronic and thermal Free Energies -2061.495397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1691 1.8833 5.9620 6.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2595 -157.3337 -143.1511 2.7362 0.1144 6.1091

JOB |

Energies

Energy Value Units
SCF Done: -2061.67596079 Eh

Energy Value Units
HF -2061.6759608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1691 1.8833 5.9620 6.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2595 -157.3337 -143.1511 2.7362 0.1144 6.1091

JOB |

Energies

Energy Value Units
SCF Done: -2061.67596079 Eh

Energy Value Units
HF -2061.6759608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1691 1.8833 5.9620 6.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2595 -157.3337 -143.1511 2.7362 0.1144 6.1091

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76026885 Eh

Energy Value Units
HF -2061.7602689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1304 1.8112 5.8413 6.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3738 -156.5645 -142.6852 2.5441 -0.1543 6.0507

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