GENERAL INFO

Title: myclobutanil_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432095
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: -1261.31214277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9069 -3.4391 -6.2602 8.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2834 -147.1562 -128.1961 1.3634 13.0326 -7.6220

JOB |

Energies

Energy Value Units
SCF Done: -1261.31214277 Eh
Zero-point correction 0.299183 Eh
Thermal correction to Energy 0.318137 Eh
Thermal correction to Enthalpy 0.319082 Eh
Thermal correction to Gibbs Free Energy 0.249081 Eh
Sum of electronic and zero-point Energies -1261.012960 Eh
Sum of electronic and thermal Energies -1260.994005 Eh
Sum of electronic and thermal Enthalpies -1260.993061 Eh
Sum of electronic and thermal Free Energies -1261.063062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9069 -3.4391 -6.2602 8.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2834 -147.1562 -128.1961 1.3634 13.0327 -7.6220

JOB |

Energies

Energy Value Units
SCF Done: -1261.31214277 Eh

Energy Value Units
HF -1261.3121428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9069 -3.4391 -6.2602 8.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2834 -147.1562 -128.1961 1.3634 13.0326 -7.6220

JOB |

Energies

Energy Value Units
SCF Done: -1261.31214277 Eh

Energy Value Units
HF -1261.3121428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9069 -3.4391 -6.2602 8.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2834 -147.1562 -128.1961 1.3634 13.0326 -7.6220

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.37006376 Eh

Energy Value Units
HF -1261.3700638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8528 -3.4261 -6.2464 8.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8957 -146.7318 -128.0805 1.4797 12.8151 -7.8038

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