GENERAL INFO

Title: myclobutanil_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432102
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1261.31724570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1889 0.0541 -3.4060 4.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3126 -124.7108 -134.0152 5.2983 -8.3915 -2.2264

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Energies

Energy Value Units
SCF Done: -1261.31724570 Eh
Zero-point correction 0.298911 Eh
Thermal correction to Energy 0.317978 Eh
Thermal correction to Enthalpy 0.318922 Eh
Thermal correction to Gibbs Free Energy 0.248886 Eh
Sum of electronic and zero-point Energies -1261.018334 Eh
Sum of electronic and thermal Energies -1260.999268 Eh
Sum of electronic and thermal Enthalpies -1260.998323 Eh
Sum of electronic and thermal Free Energies -1261.068360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1889 0.0541 -3.4060 4.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3126 -124.7108 -134.0152 5.2983 -8.3915 -2.2264

JOB |

Energies

Energy Value Units
SCF Done: -1261.31724570 Eh

Energy Value Units
HF -1261.3172457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1889 0.0541 -3.4060 4.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3126 -124.7108 -134.0152 5.2983 -8.3915 -2.2264

JOB |

Energies

Energy Value Units
SCF Done: -1261.31724570 Eh

Energy Value Units
HF -1261.3172457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1889 0.0541 -3.4060 4.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3126 -124.7108 -134.0152 5.2983 -8.3915 -2.2264

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.37544316 Eh

Energy Value Units
HF -1261.3754432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1392 0.0501 -3.4356 4.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6989 -124.3420 -133.9059 5.1654 -8.3831 -2.1853

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