GENERAL INFO

Title: Isofenphos_CONF144_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388316
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1681.73853006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 -4.9348 1.0350 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3584 -136.4480 -153.0865 9.0001 8.7416 -8.3910

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Energies

Energy Value Units
SCF Done: -1681.73853006 Eh
Zero-point correction 0.378515 Eh
Thermal correction to Energy 0.403542 Eh
Thermal correction to Enthalpy 0.404486 Eh
Thermal correction to Gibbs Free Energy 0.323433 Eh
Sum of electronic and zero-point Energies -1681.360016 Eh
Sum of electronic and thermal Energies -1681.334989 Eh
Sum of electronic and thermal Enthalpies -1681.334044 Eh
Sum of electronic and thermal Free Energies -1681.415097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 -4.9348 1.0350 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3584 -136.4480 -153.0865 9.0001 8.7416 -8.3910

JOB |

Energies

Energy Value Units
SCF Done: -1681.73853006 Eh

Energy Value Units
HF -1681.7385301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 -4.9348 1.0350 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3584 -136.4480 -153.0865 9.0001 8.7416 -8.3910

JOB |

Energies

Energy Value Units
SCF Done: -1681.73853006 Eh

Energy Value Units
HF -1681.7385301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3318 -4.9348 1.0350 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3584 -136.4480 -153.0865 9.0001 8.7416 -8.3910

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1681.83667103 Eh

Energy Value Units
HF -1681.836671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3830 -4.8975 0.9277 5.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3835 -136.5193 -152.4200 8.8846 8.9007 -8.5437

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