GENERAL INFO

Title: Quinalphos_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387869
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

JOB |

Energies

Energy Value Units
SCF Done: -1541.43159613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 0.6400 -1.8980 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2044 -114.9903 -137.4337 16.3809 4.5630 -1.2911

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Energies

Energy Value Units
SCF Done: -1541.43159613 Eh
Zero-point correction 0.262608 Eh
Thermal correction to Energy 0.281620 Eh
Thermal correction to Enthalpy 0.282564 Eh
Thermal correction to Gibbs Free Energy 0.212746 Eh
Sum of electronic and zero-point Energies -1541.168988 Eh
Sum of electronic and thermal Energies -1541.149976 Eh
Sum of electronic and thermal Enthalpies -1541.149032 Eh
Sum of electronic and thermal Free Energies -1541.218850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 0.6400 -1.8980 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2044 -114.9903 -137.4337 16.3809 4.5630 -1.2911

JOB |

Energies

Energy Value Units
SCF Done: -1541.43159613 Eh

Energy Value Units
HF -1541.4315961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 0.6400 -1.8980 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2044 -114.9903 -137.4337 16.3809 4.5630 -1.2911

JOB |

Energies

Energy Value Units
SCF Done: -1541.43159613 Eh

Energy Value Units
HF -1541.4315961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 0.6400 -1.8980 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2044 -114.9903 -137.4337 16.3809 4.5630 -1.2911

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1541.52602799 Eh

Energy Value Units
HF -1541.526028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4109 0.5826 -2.1208 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1631 -114.6796 -136.5942 15.9498 5.0986 -1.4271

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