GENERAL INFO

Title: Pyraclofos_CONF434_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387895
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN2O3PS
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: -2079.68446361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6891 2.0679 -0.7023 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4645 -149.0279 -153.7311 5.5947 -4.4360 0.5732

JOB |

Energies

Energy Value Units
SCF Done: -2079.68446361 Eh
Zero-point correction 0.308751 Eh
Thermal correction to Energy 0.332118 Eh
Thermal correction to Enthalpy 0.333062 Eh
Thermal correction to Gibbs Free Energy 0.251166 Eh
Sum of electronic and zero-point Energies -2079.375712 Eh
Sum of electronic and thermal Energies -2079.352346 Eh
Sum of electronic and thermal Enthalpies -2079.351402 Eh
Sum of electronic and thermal Free Energies -2079.433297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6891 2.0679 -0.7023 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4645 -149.0279 -153.7311 5.5947 -4.4360 0.5732

JOB |

Energies

Energy Value Units
SCF Done: -2079.68446361 Eh

Energy Value Units
HF -2079.6844636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6891 2.0679 -0.7023 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4645 -149.0279 -153.7311 5.5947 -4.4360 0.5732

JOB |

Energies

Energy Value Units
SCF Done: -2079.68446361 Eh

Energy Value Units
HF -2079.6844636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6891 2.0679 -0.7023 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4645 -149.0279 -153.7311 5.5947 -4.4360 0.5732

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2079.79170938 Eh

Energy Value Units
HF -2079.7917094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8098 1.8411 -0.5395 3.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3413 -147.8453 -153.0955 4.8148 -3.8483 0.5094

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