GENERAL INFO

Title: isofetamid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424092
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: -1456.21598001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1851 5.6417 -5.6888 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9112 -163.8942 -152.5845 -1.2134 8.4010 -4.4608

JOB |

Energies

Energy Value Units
SCF Done: -1456.21598001 Eh
Zero-point correction 0.411362 Eh
Thermal correction to Energy 0.437409 Eh
Thermal correction to Enthalpy 0.438353 Eh
Thermal correction to Gibbs Free Energy 0.355353 Eh
Sum of electronic and zero-point Energies -1455.804618 Eh
Sum of electronic and thermal Energies -1455.778572 Eh
Sum of electronic and thermal Enthalpies -1455.777627 Eh
Sum of electronic and thermal Free Energies -1455.860627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1851 5.6417 -5.6888 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9112 -163.8942 -152.5845 -1.2134 8.4010 -4.4608

JOB |

Energies

Energy Value Units
SCF Done: -1456.21598001 Eh

Energy Value Units
HF -1456.21598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1851 5.6417 -5.6888 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9112 -163.8942 -152.5845 -1.2134 8.4010 -4.4608

JOB |

Energies

Energy Value Units
SCF Done: -1456.21598001 Eh

Energy Value Units
HF -1456.21598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1851 5.6417 -5.6888 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9112 -163.8942 -152.5845 -1.2134 8.4010 -4.4608

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.29510367 Eh

Energy Value Units
HF -1456.2951037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2183 5.5335 -5.5774 9.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6568 -163.3907 -152.3824 -1.6023 8.4023 -4.1558

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