GENERAL INFO

Title: myclobutanil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432101
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: -1261.31752132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9385 0.4943 -0.5281 1.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3023 -140.7980 -132.6030 -4.3191 14.4994 11.0086

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Energies

Energy Value Units
SCF Done: -1261.31752132 Eh
Zero-point correction 0.298953 Eh
Thermal correction to Energy 0.317979 Eh
Thermal correction to Enthalpy 0.318923 Eh
Thermal correction to Gibbs Free Energy 0.249203 Eh
Sum of electronic and zero-point Energies -1261.018569 Eh
Sum of electronic and thermal Energies -1260.999542 Eh
Sum of electronic and thermal Enthalpies -1260.998598 Eh
Sum of electronic and thermal Free Energies -1261.068318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9385 0.4943 -0.5281 1.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3023 -140.7980 -132.6030 -4.3191 14.4994 11.0086

JOB |

Energies

Energy Value Units
SCF Done: -1261.31752132 Eh

Energy Value Units
HF -1261.3175213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9385 0.4943 -0.5281 1.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3023 -140.7980 -132.6030 -4.3191 14.4994 11.0086

JOB |

Energies

Energy Value Units
SCF Done: -1261.31752132 Eh

Energy Value Units
HF -1261.3175213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9385 0.4943 -0.5281 1.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3023 -140.7980 -132.6030 -4.3191 14.4994 11.0086

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.37562540 Eh

Energy Value Units
HF -1261.3756254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9201 0.5265 -0.5877 1.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9724 -140.2101 -132.6203 -4.2443 14.4547 10.9343

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