GENERAL INFO

Title: Isofenphos_CONF129_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388313
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H24NO4PS
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: -1681.72761719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6713 3.4544 -1.6681 4.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4175 -150.2698 -142.9546 19.2259 0.4177 1.8783

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Energies

Energy Value Units
SCF Done: -1681.72761719 Eh
Zero-point correction 0.378632 Eh
Thermal correction to Energy 0.403523 Eh
Thermal correction to Enthalpy 0.404467 Eh
Thermal correction to Gibbs Free Energy 0.322911 Eh
Sum of electronic and zero-point Energies -1681.348985 Eh
Sum of electronic and thermal Energies -1681.324094 Eh
Sum of electronic and thermal Enthalpies -1681.323150 Eh
Sum of electronic and thermal Free Energies -1681.404706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6713 3.4544 -1.6681 4.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4175 -150.2698 -142.9546 19.2259 0.4177 1.8783

JOB |

Energies

Energy Value Units
SCF Done: -1681.72761719 Eh

Energy Value Units
HF -1681.7276172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6713 3.4544 -1.6681 4.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4175 -150.2698 -142.9546 19.2259 0.4177 1.8783

JOB |

Energies

Energy Value Units
SCF Done: -1681.72761719 Eh

Energy Value Units
HF -1681.7276172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6713 3.4544 -1.6681 4.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4175 -150.2698 -142.9546 19.2259 0.4177 1.8783

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1681.82457686 Eh

Energy Value Units
HF -1681.8245769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6713 3.4971 -1.7898 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7461 -150.1905 -142.4789 19.0564 0.4996 1.8470

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