GENERAL INFO

Title: isofetamid_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424091
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: -1456.21598025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1859 5.6410 -5.6894 9.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9160 -163.8964 -152.5760 -1.2111 8.4011 -4.4530

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Energies

Energy Value Units
SCF Done: -1456.21598025 Eh
Zero-point correction 0.411364 Eh
Thermal correction to Energy 0.437412 Eh
Thermal correction to Enthalpy 0.438356 Eh
Thermal correction to Gibbs Free Energy 0.355339 Eh
Sum of electronic and zero-point Energies -1455.804617 Eh
Sum of electronic and thermal Energies -1455.778569 Eh
Sum of electronic and thermal Enthalpies -1455.777624 Eh
Sum of electronic and thermal Free Energies -1455.860642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1859 5.6410 -5.6894 9.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9160 -163.8964 -152.5760 -1.2111 8.4011 -4.4530

JOB |

Energies

Energy Value Units
SCF Done: -1456.21598025 Eh

Energy Value Units
HF -1456.2159802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1859 5.6410 -5.6894 9.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9160 -163.8964 -152.5760 -1.2111 8.4011 -4.4530

JOB |

Energies

Energy Value Units
SCF Done: -1456.21598025 Eh

Energy Value Units
HF -1456.2159802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1859 5.6410 -5.6894 9.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9160 -163.8964 -152.5760 -1.2111 8.4011 -4.4530

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1456.29510463 Eh

Energy Value Units
HF -1456.2951046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2191 5.5328 -5.5780 9.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6615 -163.3931 -152.3740 -1.6000 8.4025 -4.1482

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