GENERAL INFO

Title: eptc_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369547
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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: -882.806648065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0081 2.8901 -0.3462 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4803 -88.6259 -85.5188 -1.7880 -0.9764 1.8618

JOB |

Energies

Energy Value Units
SCF Done: -882.806648065 Eh
Zero-point correction 0.273026 Eh
Thermal correction to Energy 0.288601 Eh
Thermal correction to Enthalpy 0.289546 Eh
Thermal correction to Gibbs Free Energy 0.228990 Eh
Sum of electronic and zero-point Energies -882.533622 Eh
Sum of electronic and thermal Energies -882.518047 Eh
Sum of electronic and thermal Enthalpies -882.517102 Eh
Sum of electronic and thermal Free Energies -882.577658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0081 2.8901 -0.3462 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4803 -88.6259 -85.5188 -1.7880 -0.9764 1.8618

JOB |

Energies

Energy Value Units
SCF Done: -882.806648065 Eh

Energy Value Units
HF -882.8066481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0081 2.8901 -0.3462 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4803 -88.6259 -85.5188 -1.7880 -0.9764 1.8618

JOB |

Energies

Energy Value Units
SCF Done: -882.806648065 Eh

Energy Value Units
HF -882.8066481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0081 2.8901 -0.3462 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4803 -88.6259 -85.5188 -1.7880 -0.9764 1.8618

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -882.843593572 Eh

Energy Value Units
HF -882.8435936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9447 2.8697 -0.3529 3.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3990 -88.3700 -85.2480 -1.7632 -0.9735 1.8658

Report data Creative Commons License
This HTML file Creative Commons License