GENERAL INFO

Title: myclobutanil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432098
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17ClN4
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: -1261.31158456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4986 0.2841 -5.0875 7.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4420 -137.7908 -132.8435 -5.4404 -9.7008 8.4302

JOB |

Energies

Energy Value Units
SCF Done: -1261.31158456 Eh
Zero-point correction 0.298925 Eh
Thermal correction to Energy 0.317930 Eh
Thermal correction to Enthalpy 0.318874 Eh
Thermal correction to Gibbs Free Energy 0.249187 Eh
Sum of electronic and zero-point Energies -1261.012660 Eh
Sum of electronic and thermal Energies -1260.993655 Eh
Sum of electronic and thermal Enthalpies -1260.992710 Eh
Sum of electronic and thermal Free Energies -1261.062398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4986 0.2841 -5.0875 7.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4420 -137.7908 -132.8435 -5.4404 -9.7008 8.4302

JOB |

Energies

Energy Value Units
SCF Done: -1261.31158456 Eh

Energy Value Units
HF -1261.3115846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4986 0.2841 -5.0875 7.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4420 -137.7908 -132.8435 -5.4404 -9.7008 8.4302

JOB |

Energies

Energy Value Units
SCF Done: -1261.31158456 Eh

Energy Value Units
HF -1261.3115846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4986 0.2841 -5.0875 7.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4420 -137.7908 -132.8435 -5.4404 -9.7008 8.4302

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.36950071 Eh

Energy Value Units
HF -1261.3695007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4397 0.2942 -5.0929 7.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1671 -137.4626 -132.6232 -5.2046 -9.6357 8.5072

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