GENERAL INFO

Title: tebuconazole_CONF153_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431842
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22ClN3O
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: -1322.95131349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0124 -3.8555 0.5964 8.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5359 -144.0310 -141.2965 6.2376 -0.0901 5.2106

JOB |

Energies

Energy Value Units
SCF Done: -1322.95131349 Eh
Zero-point correction 0.361578 Eh
Thermal correction to Energy 0.382011 Eh
Thermal correction to Enthalpy 0.382955 Eh
Thermal correction to Gibbs Free Energy 0.311555 Eh
Sum of electronic and zero-point Energies -1322.589735 Eh
Sum of electronic and thermal Energies -1322.569302 Eh
Sum of electronic and thermal Enthalpies -1322.568358 Eh
Sum of electronic and thermal Free Energies -1322.639759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0124 -3.8555 0.5964 8.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5359 -144.0310 -141.2965 6.2376 -0.0901 5.2106

JOB |

Energies

Energy Value Units
SCF Done: -1322.95131349 Eh

Energy Value Units
HF -1322.9513135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0124 -3.8555 0.5964 8.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5360 -144.0310 -141.2965 6.2376 -0.0901 5.2106

JOB |

Energies

Energy Value Units
SCF Done: -1322.95131349 Eh

Energy Value Units
HF -1322.9513135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0124 -3.8555 0.5964 8.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5359 -144.0310 -141.2965 6.2376 -0.0901 5.2106

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1323.01140960 Eh

Energy Value Units
HF -1323.0114096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9543 -3.7913 0.5204 8.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9289 -143.8750 -140.7638 6.1474 -0.1064 5.0770

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