GENERAL INFO

Title: Isofenphos_CONF144_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388312
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: -1681.72937196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 -5.4155 1.3342 5.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2680 -135.8163 -153.5692 9.4033 8.8231 -9.4770

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Energies

Energy Value Units
SCF Done: -1681.72937196 Eh
Zero-point correction 0.378492 Eh
Thermal correction to Energy 0.403394 Eh
Thermal correction to Enthalpy 0.404338 Eh
Thermal correction to Gibbs Free Energy 0.324005 Eh
Sum of electronic and zero-point Energies -1681.350880 Eh
Sum of electronic and thermal Energies -1681.325978 Eh
Sum of electronic and thermal Enthalpies -1681.325034 Eh
Sum of electronic and thermal Free Energies -1681.405367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 -5.4155 1.3342 5.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2680 -135.8163 -153.5692 9.4033 8.8231 -9.4770

JOB |

Energies

Energy Value Units
SCF Done: -1681.72937196 Eh

Energy Value Units
HF -1681.729372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 -5.4155 1.3342 5.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2680 -135.8163 -153.5692 9.4033 8.8231 -9.4770

JOB |

Energies

Energy Value Units
SCF Done: -1681.72937196 Eh

Energy Value Units
HF -1681.729372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 -5.4155 1.3342 5.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2680 -135.8163 -153.5692 9.4033 8.8231 -9.4770

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1681.82705259 Eh

Energy Value Units
HF -1681.8270526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0390 -5.3841 1.2245 5.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3450 -135.9350 -152.9314 9.2680 8.9922 -9.6718

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