GENERAL INFO

Title: dimepiperate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369593
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

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Energies

Energy Value Units
SCF Done: -1112.71490712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6704 -0.0736 -2.2893 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9289 -113.2172 -117.7895 2.4053 -2.3907 -0.0117

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Energies

Energy Value Units
SCF Done: -1112.71490712 Eh
Zero-point correction 0.334270 Eh
Thermal correction to Energy 0.351825 Eh
Thermal correction to Enthalpy 0.352769 Eh
Thermal correction to Gibbs Free Energy 0.285159 Eh
Sum of electronic and zero-point Energies -1112.380637 Eh
Sum of electronic and thermal Energies -1112.363082 Eh
Sum of electronic and thermal Enthalpies -1112.362138 Eh
Sum of electronic and thermal Free Energies -1112.429748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6704 -0.0736 -2.2893 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9289 -113.2172 -117.7895 2.4053 -2.3907 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -1112.71490712 Eh

Energy Value Units
HF -1112.7149071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6704 -0.0736 -2.2893 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9289 -113.2172 -117.7895 2.4053 -2.3907 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -1112.71490712 Eh

Energy Value Units
HF -1112.7149071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6704 -0.0736 -2.2893 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9289 -113.2172 -117.7895 2.4053 -2.3907 -0.0117

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1112.76669921 Eh

Energy Value Units
HF -1112.7666992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6503 -0.1292 -2.3000 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9403 -113.0833 -117.6652 2.4207 -2.2636 0.0402

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