GENERAL INFO

Title: Trichlorfon_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387739
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: -2180.39572535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6338 -0.1298 -2.3228 4.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9842 -80.8953 -111.3455 1.4353 -2.7944 0.5933

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Energies

Energy Value Units
SCF Done: -2180.39572535 Eh
Zero-point correction 0.132966 Eh
Thermal correction to Energy 0.148377 Eh
Thermal correction to Enthalpy 0.149321 Eh
Thermal correction to Gibbs Free Energy 0.088790 Eh
Sum of electronic and zero-point Energies -2180.262759 Eh
Sum of electronic and thermal Energies -2180.247348 Eh
Sum of electronic and thermal Enthalpies -2180.246404 Eh
Sum of electronic and thermal Free Energies -2180.306936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6338 -0.1298 -2.3228 4.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9841 -80.8953 -111.3455 1.4353 -2.7944 0.5933

JOB |

Energies

Energy Value Units
SCF Done: -2180.39572535 Eh

Energy Value Units
HF -2180.3957253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6338 -0.1298 -2.3228 4.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9842 -80.8953 -111.3455 1.4353 -2.7944 0.5933

JOB |

Energies

Energy Value Units
SCF Done: -2180.39572535 Eh

Energy Value Units
HF -2180.3957253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6338 -0.1298 -2.3228 4.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9842 -80.8953 -111.3455 1.4353 -2.7944 0.5933

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2180.47416954 Eh

Energy Value Units
HF -2180.4741695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6135 -0.0061 -2.5287 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4217 -80.7191 -109.9602 1.3603 -3.2283 0.5475

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