GENERAL INFO

Title: myclobutanil_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432100
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: -1261.31833357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1859 2.1979 -6.5387 8.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0481 -145.2212 -124.3160 -0.2373 -10.6649 9.2727

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Energies

Energy Value Units
SCF Done: -1261.31833357 Eh
Zero-point correction 0.298984 Eh
Thermal correction to Energy 0.318046 Eh
Thermal correction to Enthalpy 0.318990 Eh
Thermal correction to Gibbs Free Energy 0.248806 Eh
Sum of electronic and zero-point Energies -1261.019350 Eh
Sum of electronic and thermal Energies -1261.000288 Eh
Sum of electronic and thermal Enthalpies -1260.999344 Eh
Sum of electronic and thermal Free Energies -1261.069528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1859 2.1979 -6.5387 8.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0481 -145.2211 -124.3160 -0.2373 -10.6649 9.2727

JOB |

Energies

Energy Value Units
SCF Done: -1261.31833357 Eh

Energy Value Units
HF -1261.3183336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1859 2.1979 -6.5387 8.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0481 -145.2212 -124.3160 -0.2373 -10.6649 9.2727

JOB |

Energies

Energy Value Units
SCF Done: -1261.31833357 Eh

Energy Value Units
HF -1261.3183336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1859 2.1979 -6.5387 8.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0481 -145.2212 -124.3160 -0.2373 -10.6649 9.2727

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1261.37647991 Eh

Energy Value Units
HF -1261.3764799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1234 2.1880 -6.5206 8.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5469 -144.8111 -124.2502 -0.1111 -10.5484 9.3445

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