GENERAL INFO

Title: Omethoate_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388139
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: -1293.29548128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3545 4.1154 1.5229 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5467 -78.5590 -91.6351 4.2206 8.2495 -6.0792

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Energies

Energy Value Units
SCF Done: -1293.29548128 Eh
Zero-point correction 0.185989 Eh
Thermal correction to Energy 0.201529 Eh
Thermal correction to Enthalpy 0.202473 Eh
Thermal correction to Gibbs Free Energy 0.142408 Eh
Sum of electronic and zero-point Energies -1293.109492 Eh
Sum of electronic and thermal Energies -1293.093952 Eh
Sum of electronic and thermal Enthalpies -1293.093008 Eh
Sum of electronic and thermal Free Energies -1293.153073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3545 4.1154 1.5229 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5467 -78.5590 -91.6351 4.2206 8.2495 -6.0792

JOB |

Energies

Energy Value Units
SCF Done: -1293.29548128 Eh

Energy Value Units
HF -1293.2954813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3545 4.1154 1.5229 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5467 -78.5590 -91.6351 4.2206 8.2495 -6.0792

JOB |

Energies

Energy Value Units
SCF Done: -1293.29548128 Eh

Energy Value Units
HF -1293.2954813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3545 4.1154 1.5229 5.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5467 -78.5590 -91.6351 4.2206 8.2495 -6.0792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.37398805 Eh

Energy Value Units
HF -1293.3739881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4855 3.9225 1.4208 5.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9802 -78.1397 -90.7367 4.4152 8.5220 -5.8955

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