GENERAL INFO

Title: Phosalone_CONF137_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388047
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15ClNO4PS2
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: -2420.38444375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6499 1.4985 1.3137 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4610 -170.3034 -138.6938 -12.5215 7.8978 6.1125

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Energies

Energy Value Units
SCF Done: -2420.38444375 Eh
Zero-point correction 0.266223 Eh
Thermal correction to Energy 0.288382 Eh
Thermal correction to Enthalpy 0.289326 Eh
Thermal correction to Gibbs Free Energy 0.213159 Eh
Sum of electronic and zero-point Energies -2420.118221 Eh
Sum of electronic and thermal Energies -2420.096062 Eh
Sum of electronic and thermal Enthalpies -2420.095118 Eh
Sum of electronic and thermal Free Energies -2420.171285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6499 1.4985 1.3137 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4610 -170.3034 -138.6938 -12.5215 7.8978 6.1125

JOB |

Energies

Energy Value Units
SCF Done: -2420.38444375 Eh

Energy Value Units
HF -2420.3844438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6499 1.4985 1.3137 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4610 -170.3034 -138.6938 -12.5215 7.8978 6.1125

JOB |

Energies

Energy Value Units
SCF Done: -2420.38444375 Eh

Energy Value Units
HF -2420.3844438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6499 1.4985 1.3137 4.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4610 -170.3034 -138.6938 -12.5215 7.8978 6.1125

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2420.48794768 Eh

Energy Value Units
HF -2420.4879477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5217 1.6745 1.3506 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8387 -169.4759 -137.9962 -12.2436 7.5025 5.9135

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