GENERAL INFO

Title: dimepiperate_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369595
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H21NOS
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: -1112.71494639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5352 0.2410 -2.4710 3.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2280 -113.6893 -118.0622 -2.4823 2.5449 0.6346

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Energies

Energy Value Units
SCF Done: -1112.71494639 Eh
Zero-point correction 0.334558 Eh
Thermal correction to Energy 0.351950 Eh
Thermal correction to Enthalpy 0.352894 Eh
Thermal correction to Gibbs Free Energy 0.288259 Eh
Sum of electronic and zero-point Energies -1112.380388 Eh
Sum of electronic and thermal Energies -1112.362996 Eh
Sum of electronic and thermal Enthalpies -1112.362052 Eh
Sum of electronic and thermal Free Energies -1112.426687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5352 0.2410 -2.4710 3.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2280 -113.6893 -118.0622 -2.4823 2.5449 0.6346

JOB |

Energies

Energy Value Units
SCF Done: -1112.71494639 Eh

Energy Value Units
HF -1112.7149464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5352 0.2410 -2.4710 3.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2280 -113.6893 -118.0622 -2.4823 2.5449 0.6346

JOB |

Energies

Energy Value Units
SCF Done: -1112.71494639 Eh

Energy Value Units
HF -1112.7149464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5352 0.2410 -2.4710 3.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2280 -113.6893 -118.0622 -2.4823 2.5449 0.6346

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1112.76669262 Eh

Energy Value Units
HF -1112.7666926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5155 0.1799 -2.4794 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2151 -113.5523 -117.9381 -2.4834 2.4138 0.6774

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