GENERAL INFO

Title: Temephos_CONF465_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387830
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: -2950.99111533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 -0.8112 -4.3354 4.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5310 -193.2237 -193.0601 11.8321 -15.1580 1.4691

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Energies

Energy Value Units
SCF Done: -2950.99111534 Eh
Zero-point correction 0.347198 Eh
Thermal correction to Energy 0.377934 Eh
Thermal correction to Enthalpy 0.378878 Eh
Thermal correction to Gibbs Free Energy 0.278293 Eh
Sum of electronic and zero-point Energies -2950.643917 Eh
Sum of electronic and thermal Energies -2950.613181 Eh
Sum of electronic and thermal Enthalpies -2950.612237 Eh
Sum of electronic and thermal Free Energies -2950.712822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 -0.8112 -4.3354 4.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5310 -193.2237 -193.0601 11.8321 -15.1580 1.4691

JOB |

Energies

Energy Value Units
SCF Done: -2950.99111533 Eh

Energy Value Units
HF -2950.9911153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 -0.8112 -4.3354 4.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5310 -193.2237 -193.0601 11.8321 -15.1580 1.4691

JOB |

Energies

Energy Value Units
SCF Done: -2950.99111534 Eh

Energy Value Units
HF -2950.9911153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 -0.8112 -4.3354 4.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5310 -193.2237 -193.0601 11.8321 -15.1580 1.4691

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2951.15377496 Eh

Energy Value Units
HF -2951.153775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0806 -0.9131 -4.1502 4.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4302 -192.3215 -192.1068 10.3568 -16.9264 1.3626

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