GENERAL INFO

Title: Phenthoate_CONF214_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388076
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: -1906.56984211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8851 5.6903 3.6879 7.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1089 -130.6177 -127.1014 17.2101 5.0383 -1.8849

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Energies

Energy Value Units
SCF Done: -1906.56984211 Eh
Zero-point correction 0.279748 Eh
Thermal correction to Energy 0.301766 Eh
Thermal correction to Enthalpy 0.302710 Eh
Thermal correction to Gibbs Free Energy 0.225212 Eh
Sum of electronic and zero-point Energies -1906.290094 Eh
Sum of electronic and thermal Energies -1906.268076 Eh
Sum of electronic and thermal Enthalpies -1906.267132 Eh
Sum of electronic and thermal Free Energies -1906.344630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8851 5.6903 3.6879 7.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1089 -130.6177 -127.1014 17.2101 5.0383 -1.8849

JOB |

Energies

Energy Value Units
SCF Done: -1906.56984211 Eh

Energy Value Units
HF -1906.5698421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8851 5.6903 3.6879 7.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1089 -130.6177 -127.1014 17.2101 5.0383 -1.8849

JOB |

Energies

Energy Value Units
SCF Done: -1906.56984211 Eh

Energy Value Units
HF -1906.5698421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8851 5.6903 3.6879 7.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1089 -130.6177 -127.1014 17.2101 5.0383 -1.8849

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1906.66234779 Eh

Energy Value Units
HF -1906.6623478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9307 5.6162 3.8245 7.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3097 -130.0819 -126.5973 17.0879 5.1597 -1.7458

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