GENERAL INFO

Title: Cyanophos_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388615
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
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: -1369.25989437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9088 0.3892 -6.0276 8.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5091 -85.2759 -108.2771 0.4033 7.3836 3.6874

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Energies

Energy Value Units
SCF Done: -1369.25989437 Eh
Zero-point correction 0.181737 Eh
Thermal correction to Energy 0.197785 Eh
Thermal correction to Enthalpy 0.198729 Eh
Thermal correction to Gibbs Free Energy 0.135653 Eh
Sum of electronic and zero-point Energies -1369.078157 Eh
Sum of electronic and thermal Energies -1369.062109 Eh
Sum of electronic and thermal Enthalpies -1369.061165 Eh
Sum of electronic and thermal Free Energies -1369.124242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9088 0.3892 -6.0276 8.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5091 -85.2759 -108.2771 0.4033 7.3836 3.6874

JOB |

Energies

Energy Value Units
SCF Done: -1369.25989437 Eh

Energy Value Units
HF -1369.2598944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9088 0.3892 -6.0276 8.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5091 -85.2759 -108.2771 0.4033 7.3836 3.6874

JOB |

Energies

Energy Value Units
SCF Done: -1369.25989437 Eh

Energy Value Units
HF -1369.2598944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9088 0.3892 -6.0276 8.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5091 -85.2759 -108.2771 0.4033 7.3836 3.6874

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1369.34401130 Eh

Energy Value Units
HF -1369.3440113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1219 0.5102 -6.0068 8.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0810 -85.1175 -107.5390 -0.0391 7.2505 3.7891

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