GENERAL INFO

Title: Propargite_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342993
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H26O4S
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: -1439.03635837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.4310 2.0800 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7731 -151.1803 -154.9121 -6.3095 -4.0587 -5.4381

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Energies

Energy Value Units
SCF Done: -1439.03635837 Eh
Zero-point correction 0.417339 Eh
Thermal correction to Energy 0.441985 Eh
Thermal correction to Enthalpy 0.442929 Eh
Thermal correction to Gibbs Free Energy 0.361969 Eh
Sum of electronic and zero-point Energies -1438.619020 Eh
Sum of electronic and thermal Energies -1438.594373 Eh
Sum of electronic and thermal Enthalpies -1438.593429 Eh
Sum of electronic and thermal Free Energies -1438.674389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.4310 2.0800 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7731 -151.1803 -154.9121 -6.3095 -4.0587 -5.4381

JOB |

Energies

Energy Value Units
SCF Done: -1439.03635837 Eh

Energy Value Units
HF -1439.0363584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.4310 2.0800 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7731 -151.1803 -154.9121 -6.3095 -4.0587 -5.4381

JOB |

Energies

Energy Value Units
SCF Done: -1439.03635837 Eh

Energy Value Units
HF -1439.0363584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 0.4310 2.0800 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7731 -151.1803 -154.9121 -6.3095 -4.0587 -5.4381

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.14108533 Eh

Energy Value Units
HF -1439.1410853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2845 0.2828 2.1396 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5093 -150.8109 -154.2844 -6.5112 -3.3796 -4.7149

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