GENERAL INFO

Title: Acephate_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388854
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: -1178.71983066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 1.3342 -10.0975 10.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919

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Energies

Energy Value Units
SCF Done: -1178.71983066 Eh
Zero-point correction 0.150771 Eh
Thermal correction to Energy 0.164579 Eh
Thermal correction to Enthalpy 0.165523 Eh
Thermal correction to Gibbs Free Energy 0.108027 Eh
Sum of electronic and zero-point Energies -1178.569060 Eh
Sum of electronic and thermal Energies -1178.555252 Eh
Sum of electronic and thermal Enthalpies -1178.554308 Eh
Sum of electronic and thermal Free Energies -1178.611803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 1.3342 -10.0975 10.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919

JOB |

Energies

Energy Value Units
SCF Done: -1178.71983066 Eh

Energy Value Units
HF -1178.7198307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 1.3342 -10.0974 10.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919

JOB |

Energies

Energy Value Units
SCF Done: -1178.71983066 Eh

Energy Value Units
HF -1178.7198307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 1.3342 -10.0974 10.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1178.78793874 Eh

Energy Value Units
HF -1178.7879387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4569 1.3474 -10.0252 10.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7186 -71.1786 -81.0325 2.2860 6.1218 2.5931

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