GENERAL INFO

Title: piperophos_CONF1326_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256704
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H28NO3PS2
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: -1968.99944346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1561 -1.6865 0.5214 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4158 -141.5700 -171.1222 -6.1165 8.3948 17.1830

JOB |

Energies

Energy Value Units
SCF Done: -1968.99944346 Eh
Zero-point correction 0.419330 Eh
Thermal correction to Energy 0.444519 Eh
Thermal correction to Enthalpy 0.445463 Eh
Thermal correction to Gibbs Free Energy 0.362683 Eh
Sum of electronic and zero-point Energies -1968.580114 Eh
Sum of electronic and thermal Energies -1968.554925 Eh
Sum of electronic and thermal Enthalpies -1968.553981 Eh
Sum of electronic and thermal Free Energies -1968.636761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1561 -1.6865 0.5214 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4158 -141.5700 -171.1222 -6.1165 8.3948 17.1830

JOB |

Energies

Energy Value Units
SCF Done: -1968.99944346 Eh

Energy Value Units
HF -1968.9994435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1561 -1.6865 0.5214 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4158 -141.5700 -171.1222 -6.1165 8.3948 17.1830

JOB |

Energies

Energy Value Units
SCF Done: -1968.99944346 Eh

Energy Value Units
HF -1968.9994435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1561 -1.6865 0.5214 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4158 -141.5700 -171.1222 -6.1165 8.3948 17.1830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1969.09076881 Eh

Energy Value Units
HF -1969.0907688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2201 -1.6954 0.6260 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2367 -141.3339 -170.4398 -6.0538 8.5947 17.0453

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