GENERAL INFO

Title: topramezone_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377489
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: -1558.79671462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1117 1.9981 1.0557 6.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6142 -153.8449 -165.7072 10.1882 2.8503 -12.2634

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671462 Eh
Zero-point correction 0.319262 Eh
Thermal correction to Energy 0.343221 Eh
Thermal correction to Enthalpy 0.344165 Eh
Thermal correction to Gibbs Free Energy 0.264105 Eh
Sum of electronic and zero-point Energies -1558.477453 Eh
Sum of electronic and thermal Energies -1558.453494 Eh
Sum of electronic and thermal Enthalpies -1558.452549 Eh
Sum of electronic and thermal Free Energies -1558.532610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1117 1.9981 1.0557 6.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6142 -153.8449 -165.7072 10.1882 2.8503 -12.2634

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671462 Eh

Energy Value Units
HF -1558.7967146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1117 1.9981 1.0557 6.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6142 -153.8449 -165.7072 10.1882 2.8503 -12.2634

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671462 Eh

Energy Value Units
HF -1558.7967146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1117 1.9981 1.0557 6.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6142 -153.8449 -165.7072 10.1882 2.8503 -12.2634

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92135799 Eh

Energy Value Units
HF -1558.921358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9496 1.9693 0.9946 6.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7621 -152.9075 -164.5510 9.9471 2.6602 -11.6089

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