GENERAL INFO

Title: molinate_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369385
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
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

JOB |

Energies

Energy Value Units
SCF Done: -881.593792681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 2.3547 0.6554 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0981 -87.1308 -82.9239 -1.0809 -4.8429 -1.7577

JOB |

Energies

Energy Value Units
SCF Done: -881.593792681 Eh
Zero-point correction 0.254630 Eh
Thermal correction to Energy 0.267518 Eh
Thermal correction to Enthalpy 0.268462 Eh
Thermal correction to Gibbs Free Energy 0.214801 Eh
Sum of electronic and zero-point Energies -881.339163 Eh
Sum of electronic and thermal Energies -881.326274 Eh
Sum of electronic and thermal Enthalpies -881.325330 Eh
Sum of electronic and thermal Free Energies -881.378992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 2.3547 0.6554 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0981 -87.1308 -82.9239 -1.0809 -4.8429 -1.7577

JOB |

Energies

Energy Value Units
SCF Done: -881.593792681 Eh

Energy Value Units
HF -881.5937927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 2.3547 0.6554 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0981 -87.1308 -82.9239 -1.0809 -4.8429 -1.7577

JOB |

Energies

Energy Value Units
SCF Done: -881.593792681 Eh

Energy Value Units
HF -881.5937927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 2.3547 0.6554 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0981 -87.1308 -82.9239 -1.0809 -4.8429 -1.7577

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -881.630003616 Eh

Energy Value Units
HF -881.6300036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6149 2.3503 0.6427 3.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0100 -86.8708 -82.6843 -1.0706 -4.7797 -1.7438

Report data Creative Commons License
This HTML file Creative Commons License