GENERAL INFO

Title: Phenthoate_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388077
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H17O4PS2
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: -1906.56984207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8859 5.6931 3.6863 7.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1175 -130.6241 -127.0996 17.2178 5.0289 -1.8766

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Energies

Energy Value Units
SCF Done: -1906.56984207 Eh
Zero-point correction 0.279750 Eh
Thermal correction to Energy 0.301767 Eh
Thermal correction to Enthalpy 0.302711 Eh
Thermal correction to Gibbs Free Energy 0.225216 Eh
Sum of electronic and zero-point Energies -1906.290092 Eh
Sum of electronic and thermal Energies -1906.268075 Eh
Sum of electronic and thermal Enthalpies -1906.267131 Eh
Sum of electronic and thermal Free Energies -1906.344626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8859 5.6931 3.6863 7.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1175 -130.6241 -127.0996 17.2178 5.0289 -1.8766

JOB |

Energies

Energy Value Units
SCF Done: -1906.56984207 Eh

Energy Value Units
HF -1906.5698421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8859 5.6931 3.6863 7.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1175 -130.6241 -127.0996 17.2178 5.0289 -1.8766

JOB |

Energies

Energy Value Units
SCF Done: -1906.56984208 Eh

Energy Value Units
HF -1906.5698421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8859 5.6931 3.6863 7.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1175 -130.6241 -127.0996 17.2178 5.0289 -1.8766

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1906.66234850 Eh

Energy Value Units
HF -1906.6623485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9316 5.6189 3.8229 7.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3180 -130.0881 -126.5954 17.0955 5.1509 -1.7379

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