GENERAL INFO

Title: Trichlorfon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387742
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: -2180.39890133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 2.6084 -2.0047 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1844 -95.1997 -102.5683 -0.7690 6.8904 3.2239

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Energies

Energy Value Units
SCF Done: -2180.39890133 Eh
Zero-point correction 0.132081 Eh
Thermal correction to Energy 0.147753 Eh
Thermal correction to Enthalpy 0.148697 Eh
Thermal correction to Gibbs Free Energy 0.087323 Eh
Sum of electronic and zero-point Energies -2180.266821 Eh
Sum of electronic and thermal Energies -2180.251149 Eh
Sum of electronic and thermal Enthalpies -2180.250204 Eh
Sum of electronic and thermal Free Energies -2180.311578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 2.6084 -2.0047 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1844 -95.1997 -102.5683 -0.7690 6.8904 3.2239

JOB |

Energies

Energy Value Units
SCF Done: -2180.39890133 Eh

Energy Value Units
HF -2180.3989013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 2.6084 -2.0047 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1844 -95.1997 -102.5683 -0.7690 6.8904 3.2239

JOB |

Energies

Energy Value Units
SCF Done: -2180.39890133 Eh

Energy Value Units
HF -2180.3989013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 2.6084 -2.0047 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1844 -95.1997 -102.5683 -0.7690 6.8904 3.2239

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2180.47864149 Eh

Energy Value Units
HF -2180.4786415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1119 2.4705 -2.1301 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9878 -94.2313 -101.5790 -0.7016 7.1049 3.1063

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