GENERAL INFO

Title: esprocarb_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369533
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H23NOS
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: -1113.92799237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1979 0.3913 3.4461 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4368 -114.9247 -121.4849 1.6590 0.8626 -1.4793

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Energies

Energy Value Units
SCF Done: -1113.92799237 Eh
Zero-point correction 0.353830 Eh
Thermal correction to Energy 0.373500 Eh
Thermal correction to Enthalpy 0.374444 Eh
Thermal correction to Gibbs Free Energy 0.304198 Eh
Sum of electronic and zero-point Energies -1113.574162 Eh
Sum of electronic and thermal Energies -1113.554493 Eh
Sum of electronic and thermal Enthalpies -1113.553548 Eh
Sum of electronic and thermal Free Energies -1113.623794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1979 0.3913 3.4461 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4368 -114.9247 -121.4849 1.6590 0.8626 -1.4793

JOB |

Energies

Energy Value Units
SCF Done: -1113.92799237 Eh

Energy Value Units
HF -1113.9279924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1979 0.3913 3.4461 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4368 -114.9247 -121.4849 1.6590 0.8626 -1.4793

JOB |

Energies

Energy Value Units
SCF Done: -1113.92799237 Eh

Energy Value Units
HF -1113.9279924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1979 0.3913 3.4461 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4368 -114.9247 -121.4849 1.6590 0.8626 -1.4793

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.98015233 Eh

Energy Value Units
HF -1113.9801523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1783 0.3366 3.4103 4.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4604 -114.8500 -121.2177 1.6566 0.9929 -1.4672

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