GENERAL INFO

Title: edifenphos_CONF249_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398518
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
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: -1831.09174652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 -5.3197 4.9190 7.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2396 -139.6663 -124.3392 -3.0491 -2.1797 4.6261

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Energies

Energy Value Units
SCF Done: -1831.09174652 Eh
Zero-point correction 0.260091 Eh
Thermal correction to Energy 0.279584 Eh
Thermal correction to Enthalpy 0.280529 Eh
Thermal correction to Gibbs Free Energy 0.207930 Eh
Sum of electronic and zero-point Energies -1830.831655 Eh
Sum of electronic and thermal Energies -1830.812162 Eh
Sum of electronic and thermal Enthalpies -1830.811218 Eh
Sum of electronic and thermal Free Energies -1830.883816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 -5.3197 4.9190 7.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2396 -139.6663 -124.3392 -3.0491 -2.1797 4.6261

JOB |

Energies

Energy Value Units
SCF Done: -1831.09174652 Eh

Energy Value Units
HF -1831.0917465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 -5.3197 4.9190 7.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2396 -139.6663 -124.3392 -3.0491 -2.1797 4.6261

JOB |

Energies

Energy Value Units
SCF Done: -1831.09174652 Eh

Energy Value Units
HF -1831.0917465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 -5.3197 4.9190 7.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2396 -139.6663 -124.3392 -3.0491 -2.1797 4.6261

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1831.18237244 Eh

Energy Value Units
HF -1831.1823724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1039 -5.3535 4.8425 7.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5800 -139.0751 -123.9700 -2.7936 -2.1396 4.5117

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