GENERAL INFO

Title: Trichlorfon_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387736
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H8Cl3O4P
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2180.39509356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6656 0.9611 -5.5404 6.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8492 -88.6512 -106.4555 1.5807 10.7965 -3.4834

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Energies

Energy Value Units
SCF Done: -2180.39509356 Eh
Zero-point correction 0.132772 Eh
Thermal correction to Energy 0.148175 Eh
Thermal correction to Enthalpy 0.149119 Eh
Thermal correction to Gibbs Free Energy 0.088633 Eh
Sum of electronic and zero-point Energies -2180.262322 Eh
Sum of electronic and thermal Energies -2180.246919 Eh
Sum of electronic and thermal Enthalpies -2180.245975 Eh
Sum of electronic and thermal Free Energies -2180.306461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6656 0.9611 -5.5404 6.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8492 -88.6512 -106.4555 1.5807 10.7965 -3.4834

JOB |

Energies

Energy Value Units
SCF Done: -2180.39509356 Eh

Energy Value Units
HF -2180.3950936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6656 0.9611 -5.5404 6.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8492 -88.6512 -106.4555 1.5807 10.7965 -3.4834

JOB |

Energies

Energy Value Units
SCF Done: -2180.39509356 Eh

Energy Value Units
HF -2180.3950936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6656 0.9611 -5.5404 6.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8492 -88.6512 -106.4555 1.5807 10.7965 -3.4834

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2180.47436776 Eh

Energy Value Units
HF -2180.4743678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6816 1.0716 -5.4250 6.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1748 -87.9750 -105.3994 1.2116 10.7399 -3.1093

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