GENERAL INFO

Title: Omethoate_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388138
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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: -1293.29322524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5973 4.6584 -7.9790 9.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0619 -77.9056 -97.5028 9.9434 -5.3871 4.4649

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Energies

Energy Value Units
SCF Done: -1293.29322524 Eh
Zero-point correction 0.185447 Eh
Thermal correction to Energy 0.201396 Eh
Thermal correction to Enthalpy 0.202340 Eh
Thermal correction to Gibbs Free Energy 0.139760 Eh
Sum of electronic and zero-point Energies -1293.107778 Eh
Sum of electronic and thermal Energies -1293.091829 Eh
Sum of electronic and thermal Enthalpies -1293.090885 Eh
Sum of electronic and thermal Free Energies -1293.153465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5973 4.6584 -7.9790 9.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0619 -77.9056 -97.5028 9.9434 -5.3870 4.4649

JOB |

Energies

Energy Value Units
SCF Done: -1293.29322524 Eh

Energy Value Units
HF -1293.2932252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5973 4.6584 -7.9790 9.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0619 -77.9056 -97.5028 9.9434 -5.3871 4.4649

JOB |

Energies

Energy Value Units
SCF Done: -1293.29322524 Eh

Energy Value Units
HF -1293.2932252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5973 4.6584 -7.9790 9.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0619 -77.9056 -97.5028 9.9434 -5.3871 4.4649

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1293.37203047 Eh

Energy Value Units
HF -1293.3720305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5257 4.7753 -7.8521 9.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8712 -77.5294 -96.5327 9.5105 -5.2158 4.4811

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