GENERAL INFO

Title: tebuconazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431843
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: -1322.95180554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8477 0.4970 3.7164 7.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3976 -138.9355 -132.7803 -9.1856 -7.3853 1.9893

JOB |

Energies

Energy Value Units
SCF Done: -1322.95180554 Eh
Zero-point correction 0.361172 Eh
Thermal correction to Energy 0.381513 Eh
Thermal correction to Enthalpy 0.382457 Eh
Thermal correction to Gibbs Free Energy 0.311820 Eh
Sum of electronic and zero-point Energies -1322.590634 Eh
Sum of electronic and thermal Energies -1322.570292 Eh
Sum of electronic and thermal Enthalpies -1322.569348 Eh
Sum of electronic and thermal Free Energies -1322.639986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8477 0.4970 3.7164 7.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3976 -138.9355 -132.7803 -9.1856 -7.3853 1.9893

JOB |

Energies

Energy Value Units
SCF Done: -1322.95180554 Eh

Energy Value Units
HF -1322.9518055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8477 0.4970 3.7164 7.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3976 -138.9355 -132.7803 -9.1856 -7.3853 1.9893

JOB |

Energies

Energy Value Units
SCF Done: -1322.95180554 Eh

Energy Value Units
HF -1322.9518055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8477 0.4970 3.7164 7.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3976 -138.9355 -132.7803 -9.1856 -7.3853 1.9893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1323.01199172 Eh

Energy Value Units
HF -1323.0119917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8015 0.4398 3.6344 7.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3660 -138.4936 -132.5181 -9.1040 -7.1384 1.9363

Report data Creative Commons License
This HTML file Creative Commons License