GENERAL INFO

Title: Trichlorfon_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387740
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: -2180.39575625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8336 1.9298 -2.7208 5.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8853 -89.3246 -110.3076 2.2897 -4.7100 -3.6965

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Energies

Energy Value Units
SCF Done: -2180.39575625 Eh
Zero-point correction 0.132413 Eh
Thermal correction to Energy 0.148137 Eh
Thermal correction to Enthalpy 0.149082 Eh
Thermal correction to Gibbs Free Energy 0.087209 Eh
Sum of electronic and zero-point Energies -2180.263344 Eh
Sum of electronic and thermal Energies -2180.247619 Eh
Sum of electronic and thermal Enthalpies -2180.246675 Eh
Sum of electronic and thermal Free Energies -2180.308547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8336 1.9298 -2.7208 5.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8853 -89.3246 -110.3076 2.2897 -4.7100 -3.6965

JOB |

Energies

Energy Value Units
SCF Done: -2180.39575625 Eh

Energy Value Units
HF -2180.3957563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8336 1.9298 -2.7208 5.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8853 -89.3246 -110.3076 2.2897 -4.7100 -3.6965

JOB |

Energies

Energy Value Units
SCF Done: -2180.39575625 Eh

Energy Value Units
HF -2180.3957563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8336 1.9298 -2.7208 5.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8853 -89.3246 -110.3076 2.2897 -4.7100 -3.6965

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2180.47406161 Eh

Energy Value Units
HF -2180.4740616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7570 1.8125 -2.9238 5.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8714 -88.6457 -109.0027 2.0155 -5.0057 -3.5168

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