GENERAL INFO

Title: thenychlor_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256631
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: -1684.46385825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 7.6784 -1.2881 8.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3622 -145.5025 -136.2602 7.5201 13.5155 3.5664

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Energies

Energy Value Units
SCF Done: -1684.46385825 Eh
Zero-point correction 0.309505 Eh
Thermal correction to Energy 0.329798 Eh
Thermal correction to Enthalpy 0.330743 Eh
Thermal correction to Gibbs Free Energy 0.259492 Eh
Sum of electronic and zero-point Energies -1684.154353 Eh
Sum of electronic and thermal Energies -1684.134060 Eh
Sum of electronic and thermal Enthalpies -1684.133116 Eh
Sum of electronic and thermal Free Energies -1684.204366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 7.6784 -1.2881 8.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3622 -145.5025 -136.2602 7.5201 13.5155 3.5664

JOB |

Energies

Energy Value Units
SCF Done: -1684.46385825 Eh

Energy Value Units
HF -1684.4638582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 7.6784 -1.2881 8.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3622 -145.5025 -136.2602 7.5201 13.5155 3.5664

JOB |

Energies

Energy Value Units
SCF Done: -1684.46385825 Eh

Energy Value Units
HF -1684.4638582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 7.6784 -1.2881 8.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3622 -145.5025 -136.2602 7.5201 13.5155 3.5664

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1684.53314603 Eh

Energy Value Units
HF -1684.533146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5427 7.6136 -1.1944 8.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1900 -145.3794 -136.0051 7.2164 12.9814 3.7035

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