GENERAL INFO

Title: dimepiperate_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369591
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 -0.2261 -2.7639 3.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7762 -112.4448 -118.0149 -2.7884 2.6801 -0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665800 Eh
Zero-point correction 0.334488 Eh
Thermal correction to Energy 0.351873 Eh
Thermal correction to Enthalpy 0.352817 Eh
Thermal correction to Gibbs Free Energy 0.288110 Eh
Sum of electronic and zero-point Energies -1112.372170 Eh
Sum of electronic and thermal Energies -1112.354785 Eh
Sum of electronic and thermal Enthalpies -1112.353841 Eh
Sum of electronic and thermal Free Energies -1112.418548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 -0.2260 -2.7639 3.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7762 -112.4448 -118.0149 -2.7884 2.6801 -0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665800 Eh

Energy Value Units
HF -1112.706658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 -0.2261 -2.7639 3.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7762 -112.4448 -118.0149 -2.7884 2.6801 -0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665800 Eh

Energy Value Units
HF -1112.706658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 -0.2261 -2.7639 3.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7762 -112.4448 -118.0149 -2.7884 2.6801 -0.0397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1112.75830247 Eh

Energy Value Units
HF -1112.7583025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6290 -0.2880 -2.7800 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7639 -112.2959 -117.8663 -2.7731 2.5475 0.0085

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