GENERAL INFO

Title: eptc_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369551
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: -882.806977609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 -0.7462 -1.5924 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3217 -84.2910 -87.6895 -6.1842 -2.6012 -1.7092

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Energies

Energy Value Units
SCF Done: -882.806977609 Eh
Zero-point correction 0.273379 Eh
Thermal correction to Energy 0.288728 Eh
Thermal correction to Enthalpy 0.289673 Eh
Thermal correction to Gibbs Free Energy 0.229957 Eh
Sum of electronic and zero-point Energies -882.533599 Eh
Sum of electronic and thermal Energies -882.518249 Eh
Sum of electronic and thermal Enthalpies -882.517305 Eh
Sum of electronic and thermal Free Energies -882.577021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 -0.7462 -1.5924 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3217 -84.2910 -87.6895 -6.1842 -2.6012 -1.7092

JOB |

Energies

Energy Value Units
SCF Done: -882.806977609 Eh

Energy Value Units
HF -882.8069776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 -0.7462 -1.5924 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3217 -84.2910 -87.6895 -6.1842 -2.6011 -1.7092

JOB |

Energies

Energy Value Units
SCF Done: -882.806977609 Eh

Energy Value Units
HF -882.8069776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 -0.7462 -1.5924 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3217 -84.2910 -87.6895 -6.1842 -2.6011 -1.7092

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -882.843815676 Eh

Energy Value Units
HF -882.8438157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0560 -0.7688 -1.5729 3.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2479 -84.0580 -87.4201 -6.1506 -2.5746 -1.6881

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