GENERAL INFO

Title: Temephos_CONF513_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387829
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20O6P2S3
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: -2950.99165122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9923 3.3173 -1.7304 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9237 -202.7814 -191.0544 -0.0560 -29.1820 2.7378

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Energies

Energy Value Units
SCF Done: -2950.99165122 Eh
Zero-point correction 0.347418 Eh
Thermal correction to Energy 0.378025 Eh
Thermal correction to Enthalpy 0.378969 Eh
Thermal correction to Gibbs Free Energy 0.279903 Eh
Sum of electronic and zero-point Energies -2950.644234 Eh
Sum of electronic and thermal Energies -2950.613626 Eh
Sum of electronic and thermal Enthalpies -2950.612682 Eh
Sum of electronic and thermal Free Energies -2950.711748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9923 3.3173 -1.7304 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9237 -202.7814 -191.0544 -0.0560 -29.1820 2.7378

JOB |

Energies

Energy Value Units
SCF Done: -2950.99165122 Eh

Energy Value Units
HF -2950.9916512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9923 3.3173 -1.7304 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9237 -202.7814 -191.0544 -0.0560 -29.1820 2.7378

JOB |

Energies

Energy Value Units
SCF Done: -2950.99165122 Eh

Energy Value Units
HF -2950.9916512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9923 3.3173 -1.7304 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9237 -202.7814 -191.0544 -0.0560 -29.1820 2.7378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.15437576 Eh

Energy Value Units
HF -2951.1543758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8844 3.1140 -1.5704 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9128 -201.8848 -190.1437 0.2167 -29.5521 2.4520

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