GENERAL INFO

Title: isofetamid_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424094
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: -1456.21553091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9077 4.8174 3.4466 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1183 -161.7092 -159.4104 -2.9170 -21.0499 -0.5820

JOB |

Energies

Energy Value Units
SCF Done: -1456.21553091 Eh
Zero-point correction 0.411531 Eh
Thermal correction to Energy 0.437552 Eh
Thermal correction to Enthalpy 0.438497 Eh
Thermal correction to Gibbs Free Energy 0.355790 Eh
Sum of electronic and zero-point Energies -1455.804000 Eh
Sum of electronic and thermal Energies -1455.777978 Eh
Sum of electronic and thermal Enthalpies -1455.777034 Eh
Sum of electronic and thermal Free Energies -1455.859741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9077 4.8174 3.4466 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1183 -161.7092 -159.4104 -2.9170 -21.0499 -0.5820

JOB |

Energies

Energy Value Units
SCF Done: -1456.21553091 Eh

Energy Value Units
HF -1456.2155309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9077 4.8174 3.4466 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1183 -161.7092 -159.4104 -2.9170 -21.0499 -0.5820

JOB |

Energies

Energy Value Units
SCF Done: -1456.21553091 Eh

Energy Value Units
HF -1456.2155309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9077 4.8174 3.4466 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1183 -161.7092 -159.4104 -2.9170 -21.0499 -0.5820

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.29464173 Eh

Energy Value Units
HF -1456.2946417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9506 4.8064 3.4709 6.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1267 -161.4700 -159.0017 -2.8861 -20.4086 -0.7744

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