GENERAL INFO

Title: piperalin_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465103
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1748.77285813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1840 5.7423 -1.1914 17.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4562 -136.2700 -127.0130 3.6463 1.2605 0.6496

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Energies

Energy Value Units
SCF Done: -1748.77285813 Eh
Zero-point correction 0.364404 Eh
Thermal correction to Energy 0.384352 Eh
Thermal correction to Enthalpy 0.385296 Eh
Thermal correction to Gibbs Free Energy 0.315271 Eh
Sum of electronic and zero-point Energies -1748.408454 Eh
Sum of electronic and thermal Energies -1748.388506 Eh
Sum of electronic and thermal Enthalpies -1748.387562 Eh
Sum of electronic and thermal Free Energies -1748.457587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1840 5.7423 -1.1914 17.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4562 -136.2700 -127.0130 3.6463 1.2605 0.6496

JOB |

Energies

Energy Value Units
SCF Done: -1748.77285813 Eh

Energy Value Units
HF -1748.7728581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1840 5.7423 -1.1914 17.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4562 -136.2700 -127.0130 3.6463 1.2605 0.6496

JOB |

Energies

Energy Value Units
SCF Done: -1748.77285813 Eh

Energy Value Units
HF -1748.7728581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1840 5.7423 -1.1914 17.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4562 -136.2700 -127.0130 3.6463 1.2605 0.6496

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1748.83673611 Eh

Energy Value Units
HF -1748.8367361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0940 5.7735 -1.2480 17.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1602 -135.9666 -126.5773 3.9238 1.3863 0.8316

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