GENERAL INFO

Title: thenylchlor_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369257
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

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Energies

Energy Value Units
SCF Done: -1684.46247184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8015 5.0707 3.5987 7.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9037 -141.1151 -133.2598 -22.4270 7.0613 -10.8841

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Energies

Energy Value Units
SCF Done: -1684.46247184 Eh
Zero-point correction 0.308935 Eh
Thermal correction to Energy 0.330290 Eh
Thermal correction to Enthalpy 0.331234 Eh
Thermal correction to Gibbs Free Energy 0.256697 Eh
Sum of electronic and zero-point Energies -1684.153537 Eh
Sum of electronic and thermal Energies -1684.132182 Eh
Sum of electronic and thermal Enthalpies -1684.131238 Eh
Sum of electronic and thermal Free Energies -1684.205775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8015 5.0707 3.5987 7.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9037 -141.1151 -133.2598 -22.4270 7.0613 -10.8841

JOB |

Energies

Energy Value Units
SCF Done: -1684.46247184 Eh

Energy Value Units
HF -1684.4624718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8015 5.0707 3.5987 7.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9037 -141.1151 -133.2598 -22.4270 7.0613 -10.8841

JOB |

Energies

Energy Value Units
SCF Done: -1684.46247184 Eh

Energy Value Units
HF -1684.4624718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8015 5.0707 3.5987 7.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9037 -141.1151 -133.2598 -22.4270 7.0613 -10.8841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1684.53207279 Eh

Energy Value Units
HF -1684.5320728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6910 4.8945 3.4946 7.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9752 -140.8520 -133.1319 -22.1892 6.8468 -10.5579

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