GENERAL INFO

Title: Omethoate_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388140
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: -1293.29440036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8716 2.9786 3.2432 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7945 -72.7186 -94.9621 -9.3945 -8.8229 -6.3059

JOB |

Energies

Energy Value Units
SCF Done: -1293.29440036 Eh
Zero-point correction 0.185764 Eh
Thermal correction to Energy 0.201547 Eh
Thermal correction to Enthalpy 0.202491 Eh
Thermal correction to Gibbs Free Energy 0.141432 Eh
Sum of electronic and zero-point Energies -1293.108636 Eh
Sum of electronic and thermal Energies -1293.092853 Eh
Sum of electronic and thermal Enthalpies -1293.091909 Eh
Sum of electronic and thermal Free Energies -1293.152968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8716 2.9786 3.2432 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7945 -72.7186 -94.9621 -9.3945 -8.8229 -6.3059

JOB |

Energies

Energy Value Units
SCF Done: -1293.29440036 Eh

Energy Value Units
HF -1293.2944004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8716 2.9786 3.2432 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7945 -72.7186 -94.9621 -9.3945 -8.8229 -6.3059

JOB |

Energies

Energy Value Units
SCF Done: -1293.29440036 Eh

Energy Value Units
HF -1293.2944004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8716 2.9786 3.2432 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7945 -72.7186 -94.9621 -9.3945 -8.8229 -6.3059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.37344680 Eh

Energy Value Units
HF -1293.3734468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8410 2.9236 3.0014 5.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4410 -72.7411 -93.8236 -9.1914 -9.1638 -6.2427

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