GENERAL INFO

Title: Quinalphos_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387866
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: -1541.43165255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 0.9673 -5.8334 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6403 -117.8679 -135.5865 -13.1389 -13.8827 -2.7839

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Energies

Energy Value Units
SCF Done: -1541.43165255 Eh
Zero-point correction 0.262526 Eh
Thermal correction to Energy 0.281564 Eh
Thermal correction to Enthalpy 0.282509 Eh
Thermal correction to Gibbs Free Energy 0.212360 Eh
Sum of electronic and zero-point Energies -1541.169126 Eh
Sum of electronic and thermal Energies -1541.150088 Eh
Sum of electronic and thermal Enthalpies -1541.149144 Eh
Sum of electronic and thermal Free Energies -1541.219293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 0.9673 -5.8334 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6403 -117.8679 -135.5865 -13.1389 -13.8827 -2.7839

JOB |

Energies

Energy Value Units
SCF Done: -1541.43165255 Eh

Energy Value Units
HF -1541.4316526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 0.9673 -5.8334 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6403 -117.8679 -135.5865 -13.1389 -13.8827 -2.7839

JOB |

Energies

Energy Value Units
SCF Done: -1541.43165255 Eh

Energy Value Units
HF -1541.4316526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 0.9673 -5.8334 6.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6403 -117.8679 -135.5865 -13.1389 -13.8827 -2.7839

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1541.52615615 Eh

Energy Value Units
HF -1541.5261561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9560 0.8100 -5.7876 6.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1855 -117.4864 -134.9009 -13.0844 -13.6845 -2.9542

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