GENERAL INFO

Title: molinate_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369387
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
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: -881.593288461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8438 2.2755 0.7239 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5624 -86.5694 -83.0868 0.9752 4.4622 -1.5494

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Energies

Energy Value Units
SCF Done: -881.593288461 Eh
Zero-point correction 0.254633 Eh
Thermal correction to Energy 0.267541 Eh
Thermal correction to Enthalpy 0.268485 Eh
Thermal correction to Gibbs Free Energy 0.214588 Eh
Sum of electronic and zero-point Energies -881.338656 Eh
Sum of electronic and thermal Energies -881.325748 Eh
Sum of electronic and thermal Enthalpies -881.324803 Eh
Sum of electronic and thermal Free Energies -881.378700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8438 2.2755 0.7239 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5624 -86.5695 -83.0868 0.9752 4.4622 -1.5494

JOB |

Energies

Energy Value Units
SCF Done: -881.593288461 Eh

Energy Value Units
HF -881.5932885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8438 2.2755 0.7239 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5624 -86.5694 -83.0868 0.9752 4.4622 -1.5494

JOB |

Energies

Energy Value Units
SCF Done: -881.593288461 Eh

Energy Value Units
HF -881.5932885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8438 2.2755 0.7239 3.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5624 -86.5694 -83.0868 0.9752 4.4622 -1.5494

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -881.629646460 Eh

Energy Value Units
HF -881.6296465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7834 2.2598 0.7251 3.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4124 -86.3165 -82.8514 1.0082 4.3984 -1.5462

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