GENERAL INFO

Title: Temephos_CONF304_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387831
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: -2950.99098085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 -2.5251 -5.7052 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2541 -190.4182 -190.0283 7.4731 -35.7831 11.8017

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Energies

Energy Value Units
SCF Done: -2950.99098085 Eh
Zero-point correction 0.347436 Eh
Thermal correction to Energy 0.378081 Eh
Thermal correction to Enthalpy 0.379025 Eh
Thermal correction to Gibbs Free Energy 0.279365 Eh
Sum of electronic and zero-point Energies -2950.643544 Eh
Sum of electronic and thermal Energies -2950.612900 Eh
Sum of electronic and thermal Enthalpies -2950.611956 Eh
Sum of electronic and thermal Free Energies -2950.711615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 -2.5251 -5.7052 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2541 -190.4182 -190.0283 7.4731 -35.7831 11.8017

JOB |

Energies

Energy Value Units
SCF Done: -2950.99098085 Eh

Energy Value Units
HF -2950.9909808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 -2.5251 -5.7052 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2541 -190.4182 -190.0283 7.4731 -35.7831 11.8017

JOB |

Energies

Energy Value Units
SCF Done: -2950.99098085 Eh

Energy Value Units
HF -2950.9909808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8993 -2.5251 -5.7052 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2541 -190.4182 -190.0283 7.4731 -35.7831 11.8017

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2951.15355133 Eh

Energy Value Units
HF -2951.1535513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0780 -2.5797 -5.7796 7.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6899 -189.6101 -189.1046 5.4841 -34.4610 11.4970

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