GENERAL INFO

Title: isofetamid_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424095
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H25NO3S
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: -1456.21598094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1839 5.6410 -5.6902 9.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9085 -163.8974 -152.5755 -1.2069 8.3851 -4.4451

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Energies

Energy Value Units
SCF Done: -1456.21598094 Eh
Zero-point correction 0.411370 Eh
Thermal correction to Energy 0.437416 Eh
Thermal correction to Enthalpy 0.438361 Eh
Thermal correction to Gibbs Free Energy 0.355309 Eh
Sum of electronic and zero-point Energies -1455.804611 Eh
Sum of electronic and thermal Energies -1455.778564 Eh
Sum of electronic and thermal Enthalpies -1455.777620 Eh
Sum of electronic and thermal Free Energies -1455.860672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1839 5.6410 -5.6902 9.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9085 -163.8974 -152.5755 -1.2069 8.3851 -4.4451

JOB |

Energies

Energy Value Units
SCF Done: -1456.21598094 Eh

Energy Value Units
HF -1456.2159809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1839 5.6410 -5.6902 9.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9085 -163.8974 -152.5755 -1.2069 8.3851 -4.4451

JOB |

Energies

Energy Value Units
SCF Done: -1456.21598094 Eh

Energy Value Units
HF -1456.2159809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1839 5.6410 -5.6902 9.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9085 -163.8974 -152.5755 -1.2069 8.3851 -4.4451

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.29510650 Eh

Energy Value Units
HF -1456.2951065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2171 5.5330 -5.5786 9.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6532 -163.3950 -152.3734 -1.5955 8.3868 -4.1407

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