GENERAL INFO

Title: edifenphos_CONF247_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398515
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1831.08283772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -5.8761 5.0378 7.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7085 -140.3485 -123.1364 -2.8780 -3.1124 4.1125

JOB |

Energies

Energy Value Units
SCF Done: -1831.08283772 Eh
Zero-point correction 0.259969 Eh
Thermal correction to Energy 0.279460 Eh
Thermal correction to Enthalpy 0.280404 Eh
Thermal correction to Gibbs Free Energy 0.207644 Eh
Sum of electronic and zero-point Energies -1830.822869 Eh
Sum of electronic and thermal Energies -1830.803377 Eh
Sum of electronic and thermal Enthalpies -1830.802433 Eh
Sum of electronic and thermal Free Energies -1830.875194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -5.8761 5.0378 7.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7086 -140.3486 -123.1364 -2.8780 -3.1124 4.1125

JOB |

Energies

Energy Value Units
SCF Done: -1831.08283772 Eh

Energy Value Units
HF -1831.0828377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -5.8761 5.0378 7.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7086 -140.3486 -123.1364 -2.8780 -3.1124 4.1125

JOB |

Energies

Energy Value Units
SCF Done: -1831.08283772 Eh

Energy Value Units
HF -1831.0828377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -5.8761 5.0378 7.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7086 -140.3486 -123.1364 -2.8780 -3.1124 4.1125

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1831.17303803 Eh

Energy Value Units
HF -1831.173038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 -5.9332 4.9846 7.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0493 -139.7513 -122.7522 -2.6261 -3.0385 4.0184

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