GENERAL INFO

Title: piperalin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466134
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

JOB |

Energies

Energy Value Units
SCF Done: -1748.77330535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2568 -4.6847 -0.0262 16.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1710 -138.0946 -127.6670 -0.8026 3.8176 -2.5625

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Energies

Energy Value Units
SCF Done: -1748.77330535 Eh
Zero-point correction 0.363990 Eh
Thermal correction to Energy 0.384186 Eh
Thermal correction to Enthalpy 0.385131 Eh
Thermal correction to Gibbs Free Energy 0.313646 Eh
Sum of electronic and zero-point Energies -1748.409315 Eh
Sum of electronic and thermal Energies -1748.389119 Eh
Sum of electronic and thermal Enthalpies -1748.388175 Eh
Sum of electronic and thermal Free Energies -1748.459660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2568 -4.6847 -0.0262 16.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1710 -138.0946 -127.6670 -0.8026 3.8176 -2.5625

JOB |

Energies

Energy Value Units
SCF Done: -1748.77330535 Eh

Energy Value Units
HF -1748.7733054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2568 -4.6847 -0.0262 16.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1710 -138.0946 -127.6670 -0.8026 3.8176 -2.5625

JOB |

Energies

Energy Value Units
SCF Done: -1748.77330535 Eh

Energy Value Units
HF -1748.7733054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2568 -4.6847 -0.0262 16.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1710 -138.0946 -127.6670 -0.8026 3.8176 -2.5625

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1748.83713942 Eh

Energy Value Units
HF -1748.8371394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1646 -4.7177 -0.0678 16.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8316 -137.8635 -127.2655 -1.0513 3.9389 -2.8062

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