GENERAL INFO

Title: piperalin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432013
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H21Cl2NO2
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: -1748.30471932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9008 -1.0166 -3.6247 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9342 -137.4098 -142.0005 3.1271 0.4917 5.8256

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Energies

Energy Value Units
SCF Done: -1748.30471932 Eh
Zero-point correction 0.348035 Eh
Thermal correction to Energy 0.368223 Eh
Thermal correction to Enthalpy 0.369167 Eh
Thermal correction to Gibbs Free Energy 0.297552 Eh
Sum of electronic and zero-point Energies -1747.956684 Eh
Sum of electronic and thermal Energies -1747.936496 Eh
Sum of electronic and thermal Enthalpies -1747.935552 Eh
Sum of electronic and thermal Free Energies -1748.007167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9008 -1.0166 -3.6247 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9342 -137.4098 -142.0005 3.1271 0.4917 5.8256

JOB |

Energies

Energy Value Units
SCF Done: -1748.30471932 Eh

Energy Value Units
HF -1748.3047193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9008 -1.0166 -3.6247 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9342 -137.4098 -142.0005 3.1271 0.4917 5.8256

JOB |

Energies

Energy Value Units
SCF Done: -1748.30471932 Eh

Energy Value Units
HF -1748.3047193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9008 -1.0166 -3.6247 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9342 -137.4098 -142.0005 3.1271 0.4917 5.8256

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1748.36855153 Eh

Energy Value Units
HF -1748.3685515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7774 -1.0499 -3.6260 5.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8268 -137.0429 -141.8490 2.8864 0.6050 5.8035

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