GENERAL INFO

Title: orbencarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369374
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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: -1455.56963733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6886 0.9355 -2.4775 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0081 -109.6612 -111.0114 -7.1164 -4.7066 -3.4542

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Energies

Energy Value Units
SCF Done: -1455.56963733 Eh
Zero-point correction 0.259713 Eh
Thermal correction to Energy 0.276794 Eh
Thermal correction to Enthalpy 0.277738 Eh
Thermal correction to Gibbs Free Energy 0.212461 Eh
Sum of electronic and zero-point Energies -1455.309924 Eh
Sum of electronic and thermal Energies -1455.292843 Eh
Sum of electronic and thermal Enthalpies -1455.291899 Eh
Sum of electronic and thermal Free Energies -1455.357177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6886 0.9355 -2.4775 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0081 -109.6612 -111.0114 -7.1164 -4.7066 -3.4542

JOB |

Energies

Energy Value Units
SCF Done: -1455.56963733 Eh

Energy Value Units
HF -1455.5696373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6886 0.9355 -2.4775 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0081 -109.6612 -111.0114 -7.1164 -4.7066 -3.4542

JOB |

Energies

Energy Value Units
SCF Done: -1455.56963733 Eh

Energy Value Units
HF -1455.5696373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6886 0.9355 -2.4775 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0081 -109.6612 -111.0114 -7.1164 -4.7066 -3.4542

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.62037957 Eh

Energy Value Units
HF -1455.6203796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6692 0.8834 -2.4511 3.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0639 -109.4651 -110.6986 -7.0634 -4.7696 -3.4150

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