GENERAL INFO

Title: orbencarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369372
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: -1455.56952973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 -0.0609 2.6794 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6413 -111.0960 -108.6311 -9.3515 2.5941 2.7179

JOB |

Energies

Energy Value Units
SCF Done: -1455.56952973 Eh
Zero-point correction 0.259684 Eh
Thermal correction to Energy 0.276779 Eh
Thermal correction to Enthalpy 0.277724 Eh
Thermal correction to Gibbs Free Energy 0.212182 Eh
Sum of electronic and zero-point Energies -1455.309846 Eh
Sum of electronic and thermal Energies -1455.292750 Eh
Sum of electronic and thermal Enthalpies -1455.291806 Eh
Sum of electronic and thermal Free Energies -1455.357348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 -0.0609 2.6794 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6413 -111.0960 -108.6311 -9.3515 2.5941 2.7179

JOB |

Energies

Energy Value Units
SCF Done: -1455.56952973 Eh

Energy Value Units
HF -1455.5695297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 -0.0609 2.6794 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6413 -111.0960 -108.6311 -9.3515 2.5941 2.7179

JOB |

Energies

Energy Value Units
SCF Done: -1455.56952973 Eh

Energy Value Units
HF -1455.5695297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6326 -0.0609 2.6794 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6413 -111.0960 -108.6311 -9.3515 2.5941 2.7179

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.62027435 Eh

Energy Value Units
HF -1455.6202744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6080 -0.1010 2.6439 3.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7326 -110.8640 -108.3511 -9.3070 2.6828 2.6644

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