GENERAL INFO

Title: tetraconazole_CONF313_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431811
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: -2061.67588091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -5.4588 -0.2602 5.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7347 -161.7167 -139.6156 6.3910 9.2210 5.5372

JOB |

Energies

Energy Value Units
SCF Done: -2061.67588091 Eh
Zero-point correction 0.236101 Eh
Thermal correction to Energy 0.257206 Eh
Thermal correction to Enthalpy 0.258150 Eh
Thermal correction to Gibbs Free Energy 0.180780 Eh
Sum of electronic and zero-point Energies -2061.439780 Eh
Sum of electronic and thermal Energies -2061.418675 Eh
Sum of electronic and thermal Enthalpies -2061.417731 Eh
Sum of electronic and thermal Free Energies -2061.495101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -5.4588 -0.2602 5.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7347 -161.7167 -139.6156 6.3910 9.2210 5.5372

JOB |

Energies

Energy Value Units
SCF Done: -2061.67588091 Eh

Energy Value Units
HF -2061.6758809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -5.4588 -0.2602 5.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7347 -161.7167 -139.6156 6.3910 9.2210 5.5372

JOB |

Energies

Energy Value Units
SCF Done: -2061.67588091 Eh

Energy Value Units
HF -2061.6758809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -5.4588 -0.2602 5.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7347 -161.7167 -139.6156 6.3910 9.2210 5.5372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.76050822 Eh

Energy Value Units
HF -2061.7605082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4374 -5.3699 -0.3025 5.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7375 -160.8896 -139.0904 6.2542 8.7999 5.3492

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