GENERAL INFO

Title: thenylchlor_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClNO2S
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: -1684.46399864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8904 7.0654 2.3759 10.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4622 -140.6543 -133.8789 11.2493 -5.8834 -6.3221

JOB |

Energies

Energy Value Units
SCF Done: -1684.46399864 Eh
Zero-point correction 0.309017 Eh
Thermal correction to Energy 0.330278 Eh
Thermal correction to Enthalpy 0.331222 Eh
Thermal correction to Gibbs Free Energy 0.257352 Eh
Sum of electronic and zero-point Energies -1684.154981 Eh
Sum of electronic and thermal Energies -1684.133721 Eh
Sum of electronic and thermal Enthalpies -1684.132776 Eh
Sum of electronic and thermal Free Energies -1684.206647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8904 7.0654 2.3759 10.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4622 -140.6543 -133.8789 11.2493 -5.8834 -6.3221

JOB |

Energies

Energy Value Units
SCF Done: -1684.46399864 Eh

Energy Value Units
HF -1684.4639986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8904 7.0654 2.3759 10.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4622 -140.6543 -133.8789 11.2493 -5.8834 -6.3221

JOB |

Energies

Energy Value Units
SCF Done: -1684.46399864 Eh

Energy Value Units
HF -1684.4639986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8904 7.0654 2.3759 10.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4622 -140.6543 -133.8789 11.2493 -5.8834 -6.3221

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1684.53344142 Eh

Energy Value Units
HF -1684.5334414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7925 6.9908 2.2413 10.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2300 -140.6490 -133.5655 11.0285 -5.5523 -6.2413

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