GENERAL INFO

Title: orbencarb_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369370
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: -1455.56963730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.9358 -2.4771 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9987 -109.6635 -111.0129 -7.1179 -4.7023 -3.4528

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Energies

Energy Value Units
SCF Done: -1455.56963730 Eh
Zero-point correction 0.259716 Eh
Thermal correction to Energy 0.276796 Eh
Thermal correction to Enthalpy 0.277740 Eh
Thermal correction to Gibbs Free Energy 0.212465 Eh
Sum of electronic and zero-point Energies -1455.309922 Eh
Sum of electronic and thermal Energies -1455.292841 Eh
Sum of electronic and thermal Enthalpies -1455.291897 Eh
Sum of electronic and thermal Free Energies -1455.357173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.9358 -2.4771 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9987 -109.6635 -111.0129 -7.1179 -4.7023 -3.4528

JOB |

Energies

Energy Value Units
SCF Done: -1455.56963730 Eh

Energy Value Units
HF -1455.5696373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.9358 -2.4771 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9987 -109.6635 -111.0129 -7.1179 -4.7023 -3.4528

JOB |

Energies

Energy Value Units
SCF Done: -1455.56963730 Eh

Energy Value Units
HF -1455.5696373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.9358 -2.4771 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9987 -109.6635 -111.0129 -7.1179 -4.7023 -3.4528

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.62037964 Eh

Energy Value Units
HF -1455.6203796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6708 0.8837 -2.4507 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0546 -109.4672 -110.7000 -7.0649 -4.7653 -3.4136

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