GENERAL INFO

Title: Acephate_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388855
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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: -1178.71948916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 1.1672 1.7833 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4933 -76.6031 -79.2133 -10.3242 -15.4160 -6.1214

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Energies

Energy Value Units
SCF Done: -1178.71948916 Eh
Zero-point correction 0.151256 Eh
Thermal correction to Energy 0.164797 Eh
Thermal correction to Enthalpy 0.165741 Eh
Thermal correction to Gibbs Free Energy 0.110070 Eh
Sum of electronic and zero-point Energies -1178.568234 Eh
Sum of electronic and thermal Energies -1178.554692 Eh
Sum of electronic and thermal Enthalpies -1178.553748 Eh
Sum of electronic and thermal Free Energies -1178.609420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 1.1672 1.7833 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4933 -76.6031 -79.2133 -10.3242 -15.4160 -6.1214

JOB |

Energies

Energy Value Units
SCF Done: -1178.71948916 Eh

Energy Value Units
HF -1178.7194892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 1.1672 1.7833 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4933 -76.6031 -79.2133 -10.3242 -15.4160 -6.1214

JOB |

Energies

Energy Value Units
SCF Done: -1178.71948916 Eh

Energy Value Units
HF -1178.7194892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9722 1.1672 1.7833 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4933 -76.6031 -79.2133 -10.3242 -15.4160 -6.1214

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1178.78738921 Eh

Energy Value Units
HF -1178.7873892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9798 1.1678 1.8006 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3835 -76.0746 -78.3372 -10.2533 -14.9499 -6.0381

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