GENERAL INFO

Title: Temephos_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387828
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: -2950.99070396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1194 -2.7597 -0.3990 3.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2631 -181.0186 -202.2100 3.6563 3.6609 -3.9290

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Energies

Energy Value Units
SCF Done: -2950.99070396 Eh
Zero-point correction 0.347036 Eh
Thermal correction to Energy 0.377930 Eh
Thermal correction to Enthalpy 0.378874 Eh
Thermal correction to Gibbs Free Energy 0.275795 Eh
Sum of electronic and zero-point Energies -2950.643668 Eh
Sum of electronic and thermal Energies -2950.612774 Eh
Sum of electronic and thermal Enthalpies -2950.611830 Eh
Sum of electronic and thermal Free Energies -2950.714909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1194 -2.7597 -0.3990 3.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2631 -181.0186 -202.2100 3.6563 3.6609 -3.9290

JOB |

Energies

Energy Value Units
SCF Done: -2950.99070396 Eh

Energy Value Units
HF -2950.990704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1194 -2.7597 -0.3990 3.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2631 -181.0186 -202.2100 3.6563 3.6609 -3.9290

JOB |

Energies

Energy Value Units
SCF Done: -2950.99070396 Eh

Energy Value Units
HF -2950.990704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1194 -2.7597 -0.3990 3.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2631 -181.0186 -202.2100 3.6563 3.6609 -3.9290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.15304823 Eh

Energy Value Units
HF -2951.1530482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2221 -2.7140 -0.4349 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2143 -181.0811 -200.6410 3.1996 0.5645 -3.7226

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