GENERAL INFO

Title: ethofumesate_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369517
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18O5S
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

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Energies

Energy Value Units
SCF Done: -1280.79978413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7914 6.0772 1.9313 9.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4858 -107.9890 -129.2163 18.0498 4.0005 1.4507

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Energies

Energy Value Units
SCF Done: -1280.79978413 Eh
Zero-point correction 0.297019 Eh
Thermal correction to Energy 0.316374 Eh
Thermal correction to Enthalpy 0.317318 Eh
Thermal correction to Gibbs Free Energy 0.247881 Eh
Sum of electronic and zero-point Energies -1280.502765 Eh
Sum of electronic and thermal Energies -1280.483410 Eh
Sum of electronic and thermal Enthalpies -1280.482466 Eh
Sum of electronic and thermal Free Energies -1280.551903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7914 6.0772 1.9313 9.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4858 -107.9890 -129.2163 18.0498 4.0005 1.4507

JOB |

Energies

Energy Value Units
SCF Done: -1280.79978413 Eh

Energy Value Units
HF -1280.7997841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7914 6.0772 1.9313 9.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4858 -107.9890 -129.2163 18.0498 4.0005 1.4507

JOB |

Energies

Energy Value Units
SCF Done: -1280.79978413 Eh

Energy Value Units
HF -1280.7997841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7914 6.0772 1.9313 9.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4858 -107.9890 -129.2163 18.0498 4.0005 1.4507

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1280.91425819 Eh

Energy Value Units
HF -1280.9142582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6539 5.8331 1.7137 9.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6925 -107.8539 -127.8923 17.2394 3.4132 1.4766

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