GENERAL INFO

Title: Omethoate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388141
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: -1293.29565418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1750 0.5390 0.3065 3.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4549 -79.2840 -92.0827 -7.8133 -12.7508 -7.0103

JOB |

Energies

Energy Value Units
SCF Done: -1293.29565418 Eh
Zero-point correction 0.185641 Eh
Thermal correction to Energy 0.201553 Eh
Thermal correction to Enthalpy 0.202497 Eh
Thermal correction to Gibbs Free Energy 0.140478 Eh
Sum of electronic and zero-point Energies -1293.110014 Eh
Sum of electronic and thermal Energies -1293.094102 Eh
Sum of electronic and thermal Enthalpies -1293.093157 Eh
Sum of electronic and thermal Free Energies -1293.155176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1750 0.5390 0.3064 3.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4549 -79.2840 -92.0827 -7.8133 -12.7508 -7.0103

JOB |

Energies

Energy Value Units
SCF Done: -1293.29565418 Eh

Energy Value Units
HF -1293.2956542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1750 0.5390 0.3065 3.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4549 -79.2840 -92.0827 -7.8133 -12.7508 -7.0104

JOB |

Energies

Energy Value Units
SCF Done: -1293.29565418 Eh

Energy Value Units
HF -1293.2956542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1750 0.5390 0.3065 3.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4549 -79.2840 -92.0827 -7.8133 -12.7508 -7.0104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1293.37450259 Eh

Energy Value Units
HF -1293.3745026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1369 0.6876 0.3012 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1917 -78.7083 -91.3734 -7.4586 -12.9916 -6.8184

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