GENERAL INFO

Title: Trichlorfon_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387745
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2180.39917791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6152 1.7533 -2.4365 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0342 -89.7429 -109.6316 1.8567 -4.5455 -3.7763

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Energies

Energy Value Units
SCF Done: -2180.39917791 Eh
Zero-point correction 0.132131 Eh
Thermal correction to Energy 0.147838 Eh
Thermal correction to Enthalpy 0.148782 Eh
Thermal correction to Gibbs Free Energy 0.087236 Eh
Sum of electronic and zero-point Energies -2180.267047 Eh
Sum of electronic and thermal Energies -2180.251340 Eh
Sum of electronic and thermal Enthalpies -2180.250396 Eh
Sum of electronic and thermal Free Energies -2180.311942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6152 1.7533 -2.4365 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0342 -89.7429 -109.6316 1.8567 -4.5455 -3.7763

JOB |

Energies

Energy Value Units
SCF Done: -2180.39917791 Eh

Energy Value Units
HF -2180.3991779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6152 1.7533 -2.4365 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0342 -89.7429 -109.6316 1.8567 -4.5455 -3.7763

JOB |

Energies

Energy Value Units
SCF Done: -2180.39917791 Eh

Energy Value Units
HF -2180.3991779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6152 1.7533 -2.4365 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0342 -89.7429 -109.6316 1.8567 -4.5455 -3.7763

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2180.47807593 Eh

Energy Value Units
HF -2180.4780759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5334 1.6386 -2.6207 5.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0153 -89.0817 -108.3178 1.5866 -4.8090 -3.5640

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