GENERAL INFO

Title: topramezone_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377490
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17N3O5S
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: -1558.79671461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1129 1.9973 1.0556 6.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6068 -153.8417 -165.7103 10.1873 2.8538 -12.2626

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671461 Eh
Zero-point correction 0.319272 Eh
Thermal correction to Energy 0.343223 Eh
Thermal correction to Enthalpy 0.344167 Eh
Thermal correction to Gibbs Free Energy 0.264173 Eh
Sum of electronic and zero-point Energies -1558.477442 Eh
Sum of electronic and thermal Energies -1558.453492 Eh
Sum of electronic and thermal Enthalpies -1558.452547 Eh
Sum of electronic and thermal Free Energies -1558.532542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1129 1.9973 1.0556 6.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6068 -153.8417 -165.7103 10.1873 2.8538 -12.2626

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671461 Eh

Energy Value Units
HF -1558.7967146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1129 1.9973 1.0556 6.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6068 -153.8417 -165.7103 10.1873 2.8538 -12.2626

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671461 Eh

Energy Value Units
HF -1558.7967146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1129 1.9973 1.0556 6.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6068 -153.8417 -165.7103 10.1873 2.8538 -12.2626

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92135715 Eh

Energy Value Units
HF -1558.9213571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9508 1.9687 0.9946 6.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7553 -152.9045 -164.5539 9.9455 2.6625 -11.6081

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