GENERAL INFO

Title: dichlorvos_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387702
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
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: -1719.56421031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2871 -2.4374 4.6315 5.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920

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Energies

Energy Value Units
SCF Done: -1719.56421031 Eh
Zero-point correction 0.119337 Eh
Thermal correction to Energy 0.133111 Eh
Thermal correction to Enthalpy 0.134056 Eh
Thermal correction to Gibbs Free Energy 0.076028 Eh
Sum of electronic and zero-point Energies -1719.444873 Eh
Sum of electronic and thermal Energies -1719.431099 Eh
Sum of electronic and thermal Enthalpies -1719.430155 Eh
Sum of electronic and thermal Free Energies -1719.488182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2871 -2.4374 4.6315 5.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920

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Energies

Energy Value Units
SCF Done: -1719.56421031 Eh

Energy Value Units
HF -1719.5642103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2871 -2.4374 4.6315 5.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920

JOB |

Energies

Energy Value Units
SCF Done: -1719.56421031 Eh

Energy Value Units
HF -1719.5642103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2871 -2.4374 4.6315 5.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1719.64912737 Eh

Energy Value Units
HF -1719.6491274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1894 -2.5216 4.4957 5.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9316 -78.1608 -87.1197 -9.6010 8.8820 6.7293

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