GENERAL INFO

Title: Quinalphos_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387867
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: -1541.43132058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9287 2.0189 -5.8955 6.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9581 -116.8639 -136.7121 -10.7386 -15.2391 0.3036

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Energies

Energy Value Units
SCF Done: -1541.43132058 Eh
Zero-point correction 0.262639 Eh
Thermal correction to Energy 0.281583 Eh
Thermal correction to Enthalpy 0.282527 Eh
Thermal correction to Gibbs Free Energy 0.213022 Eh
Sum of electronic and zero-point Energies -1541.168682 Eh
Sum of electronic and thermal Energies -1541.149737 Eh
Sum of electronic and thermal Enthalpies -1541.148793 Eh
Sum of electronic and thermal Free Energies -1541.218298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9287 2.0189 -5.8955 6.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9581 -116.8639 -136.7121 -10.7386 -15.2391 0.3036

JOB |

Energies

Energy Value Units
SCF Done: -1541.43132058 Eh

Energy Value Units
HF -1541.4313206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9287 2.0189 -5.8955 6.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9581 -116.8639 -136.7121 -10.7386 -15.2391 0.3036

JOB |

Energies

Energy Value Units
SCF Done: -1541.43132058 Eh

Energy Value Units
HF -1541.4313206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9287 2.0189 -5.8955 6.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9581 -116.8639 -136.7121 -10.7386 -15.2391 0.3036

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1541.52584001 Eh

Energy Value Units
HF -1541.52584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6576 1.8225 -5.8592 6.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4613 -116.3822 -136.0530 -10.8036 -15.0342 0.1040

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