GENERAL INFO

Title: tebuconazole_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431840
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: -1322.95178257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0261 -5.3079 -0.2994 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6053 -141.7915 -137.6498 8.3797 -3.1463 9.0825

JOB |

Energies

Energy Value Units
SCF Done: -1322.95178257 Eh
Zero-point correction 0.361710 Eh
Thermal correction to Energy 0.382091 Eh
Thermal correction to Enthalpy 0.383035 Eh
Thermal correction to Gibbs Free Energy 0.312038 Eh
Sum of electronic and zero-point Energies -1322.590072 Eh
Sum of electronic and thermal Energies -1322.569691 Eh
Sum of electronic and thermal Enthalpies -1322.568747 Eh
Sum of electronic and thermal Free Energies -1322.639744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0261 -5.3079 -0.2994 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6053 -141.7915 -137.6498 8.3797 -3.1463 9.0825

JOB |

Energies

Energy Value Units
SCF Done: -1322.95178257 Eh

Energy Value Units
HF -1322.9517826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0261 -5.3079 -0.2994 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6053 -141.7915 -137.6498 8.3797 -3.1463 9.0825

JOB |

Energies

Energy Value Units
SCF Done: -1322.95178257 Eh

Energy Value Units
HF -1322.9517826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0261 -5.3079 -0.2994 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6053 -141.7915 -137.6498 8.3797 -3.1463 9.0825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1323.01184223 Eh

Energy Value Units
HF -1323.0118422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0636 -5.1926 -0.3476 7.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5284 -141.6274 -137.2253 8.1971 -3.0673 8.8569

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