GENERAL INFO

Title: piperalin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466131
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C16H22Cl2NO2
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: 1 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: -1748.77712027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2915 4.4734 -0.3020 15.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8651 -133.5947 -127.2676 -1.9866 -3.2812 2.0465

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Energies

Energy Value Units
SCF Done: -1748.77712027 Eh
Zero-point correction 0.364887 Eh
Thermal correction to Energy 0.384799 Eh
Thermal correction to Enthalpy 0.385744 Eh
Thermal correction to Gibbs Free Energy 0.316017 Eh
Sum of electronic and zero-point Energies -1748.412233 Eh
Sum of electronic and thermal Energies -1748.392321 Eh
Sum of electronic and thermal Enthalpies -1748.391377 Eh
Sum of electronic and thermal Free Energies -1748.461103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2915 4.4734 -0.3020 15.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8651 -133.5947 -127.2676 -1.9866 -3.2812 2.0465

JOB |

Energies

Energy Value Units
SCF Done: -1748.77712027 Eh

Energy Value Units
HF -1748.7771203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2915 4.4734 -0.3020 15.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8651 -133.5947 -127.2676 -1.9866 -3.2812 2.0465

JOB |

Energies

Energy Value Units
SCF Done: -1748.77712027 Eh

Energy Value Units
HF -1748.7771203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2915 4.4734 -0.3020 15.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8651 -133.5947 -127.2676 -1.9866 -3.2812 2.0465

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1748.84123153 Eh

Energy Value Units
HF -1748.8412315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1742 4.4812 -0.3432 15.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3660 -133.2666 -126.8338 -2.2285 -3.3817 2.2844

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