GENERAL INFO

Title: dimepiperate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369589
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: -1112.70665792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6495 -0.2237 -2.7664 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7774 -112.4443 -118.0210 -2.7914 2.6819 -0.0352

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665792 Eh
Zero-point correction 0.334487 Eh
Thermal correction to Energy 0.351871 Eh
Thermal correction to Enthalpy 0.352815 Eh
Thermal correction to Gibbs Free Energy 0.288117 Eh
Sum of electronic and zero-point Energies -1112.372171 Eh
Sum of electronic and thermal Energies -1112.354787 Eh
Sum of electronic and thermal Enthalpies -1112.353843 Eh
Sum of electronic and thermal Free Energies -1112.418541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6495 -0.2237 -2.7664 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7774 -112.4443 -118.0210 -2.7914 2.6819 -0.0352

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665792 Eh

Energy Value Units
HF -1112.7066579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6495 -0.2237 -2.7664 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7774 -112.4443 -118.0210 -2.7914 2.6819 -0.0352

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665792 Eh

Energy Value Units
HF -1112.7066579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6495 -0.2237 -2.7664 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7774 -112.4443 -118.0210 -2.7914 2.6819 -0.0352

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1112.75830213 Eh

Energy Value Units
HF -1112.7583021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6275 -0.2857 -2.7824 3.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7650 -112.2955 -117.8723 -2.7760 2.5492 0.0129

Report data Creative Commons License
This HTML file Creative Commons License