GENERAL INFO

Title: Isofenphos_CONF178_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388311
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: -1681.72824735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5411 2.8502 -0.8957 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5702 -155.5420 -144.2697 19.0750 0.2693 2.0360

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Energies

Energy Value Units
SCF Done: -1681.72824735 Eh
Zero-point correction 0.378360 Eh
Thermal correction to Energy 0.403331 Eh
Thermal correction to Enthalpy 0.404275 Eh
Thermal correction to Gibbs Free Energy 0.322745 Eh
Sum of electronic and zero-point Energies -1681.349888 Eh
Sum of electronic and thermal Energies -1681.324916 Eh
Sum of electronic and thermal Enthalpies -1681.323972 Eh
Sum of electronic and thermal Free Energies -1681.405503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5411 2.8502 -0.8957 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5702 -155.5420 -144.2697 19.0750 0.2693 2.0360

JOB |

Energies

Energy Value Units
SCF Done: -1681.72824735 Eh

Energy Value Units
HF -1681.7282473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5411 2.8502 -0.8957 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5702 -155.5420 -144.2697 19.0750 0.2693 2.0360

JOB |

Energies

Energy Value Units
SCF Done: -1681.72824735 Eh

Energy Value Units
HF -1681.7282473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5411 2.8502 -0.8957 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5702 -155.5420 -144.2697 19.0750 0.2693 2.0360

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1681.82512799 Eh

Energy Value Units
HF -1681.825128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6326 2.9133 -0.9968 3.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9915 -155.3777 -143.6958 18.9566 0.3256 2.0602

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