GENERAL INFO

Title: Quinalphos_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387865
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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: -1541.43165380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2315 0.9876 -5.8448 6.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5347 -117.9971 -135.5085 -13.0071 -13.9465 -2.8625

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Energies

Energy Value Units
SCF Done: -1541.43165380 Eh
Zero-point correction 0.262501 Eh
Thermal correction to Energy 0.281556 Eh
Thermal correction to Enthalpy 0.282500 Eh
Thermal correction to Gibbs Free Energy 0.211989 Eh
Sum of electronic and zero-point Energies -1541.169153 Eh
Sum of electronic and thermal Energies -1541.150098 Eh
Sum of electronic and thermal Enthalpies -1541.149153 Eh
Sum of electronic and thermal Free Energies -1541.219665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2315 0.9876 -5.8448 6.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5347 -117.9971 -135.5085 -13.0071 -13.9465 -2.8625

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Energies

Energy Value Units
SCF Done: -1541.43165380 Eh

Energy Value Units
HF -1541.4316538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2315 0.9876 -5.8448 6.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5347 -117.9971 -135.5085 -13.0071 -13.9465 -2.8625

JOB |

Energies

Energy Value Units
SCF Done: -1541.43165380 Eh

Energy Value Units
HF -1541.4316538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2315 0.9876 -5.8448 6.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5347 -117.9971 -135.5085 -13.0071 -13.9465 -2.8625

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1541.52615584 Eh

Energy Value Units
HF -1541.5261558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9513 0.8289 -5.7984 6.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0815 -117.6141 -134.8228 -12.9610 -13.7469 -3.0321

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