GENERAL INFO

Title: thenylchlor_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369261
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: -1684.46400859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9752 7.0426 2.3710 10.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0409 -140.4216 -133.7666 -11.0451 5.4956 -6.4873

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Energies

Energy Value Units
SCF Done: -1684.46400859 Eh
Zero-point correction 0.309094 Eh
Thermal correction to Energy 0.330313 Eh
Thermal correction to Enthalpy 0.331258 Eh
Thermal correction to Gibbs Free Energy 0.257974 Eh
Sum of electronic and zero-point Energies -1684.154914 Eh
Sum of electronic and thermal Energies -1684.133695 Eh
Sum of electronic and thermal Enthalpies -1684.132751 Eh
Sum of electronic and thermal Free Energies -1684.206035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9752 7.0426 2.3710 10.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0409 -140.4216 -133.7666 -11.0451 5.4956 -6.4873

JOB |

Energies

Energy Value Units
SCF Done: -1684.46400859 Eh

Energy Value Units
HF -1684.4640086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9752 7.0426 2.3710 10.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0409 -140.4216 -133.7666 -11.0451 5.4956 -6.4873

JOB |

Energies

Energy Value Units
SCF Done: -1684.46400859 Eh

Energy Value Units
HF -1684.4640086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9752 7.0426 2.3710 10.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0409 -140.4216 -133.7666 -11.0451 5.4956 -6.4873

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1684.53342910 Eh

Energy Value Units
HF -1684.5334291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8754 6.9658 2.2382 10.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7957 -140.4268 -133.4630 -10.8303 5.1724 -6.3971

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