GENERAL INFO

Title: Chlorfenvinphos_CONF561_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388679
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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: -2488.99665323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 -1.2827 2.7902 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3713 -148.4028 -144.0644 -10.6372 -20.4034 -7.5287

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Energies

Energy Value Units
SCF Done: -2488.99665323 Eh
Zero-point correction 0.246729 Eh
Thermal correction to Energy 0.268708 Eh
Thermal correction to Enthalpy 0.269652 Eh
Thermal correction to Gibbs Free Energy 0.192808 Eh
Sum of electronic and zero-point Energies -2488.749924 Eh
Sum of electronic and thermal Energies -2488.727946 Eh
Sum of electronic and thermal Enthalpies -2488.727002 Eh
Sum of electronic and thermal Free Energies -2488.803845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 -1.2827 2.7902 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3713 -148.4028 -144.0644 -10.6372 -20.4034 -7.5287

JOB |

Energies

Energy Value Units
SCF Done: -2488.99665323 Eh

Energy Value Units
HF -2488.9966532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 -1.2827 2.7902 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3713 -148.4028 -144.0644 -10.6372 -20.4034 -7.5287

JOB |

Energies

Energy Value Units
SCF Done: -2488.99665323 Eh

Energy Value Units
HF -2488.9966532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3117 -1.2827 2.7902 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3713 -148.4028 -144.0644 -10.6372 -20.4034 -7.5287

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2489.10549981 Eh

Energy Value Units
HF -2489.1054998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -1.1414 2.7165 3.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8380 -148.0728 -143.2887 -10.6754 -19.9849 -7.5252

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