GENERAL INFO

Title: mesotrione_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377609
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13NO7S
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: -1521.09050908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9176 -6.0389 -2.4140 8.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1602 -149.7376 -151.0778 -4.2305 -43.2492 0.2153

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Energies

Energy Value Units
SCF Done: -1521.09050908 Eh
Zero-point correction 0.261128 Eh
Thermal correction to Energy 0.281910 Eh
Thermal correction to Enthalpy 0.282855 Eh
Thermal correction to Gibbs Free Energy 0.209731 Eh
Sum of electronic and zero-point Energies -1520.829381 Eh
Sum of electronic and thermal Energies -1520.808599 Eh
Sum of electronic and thermal Enthalpies -1520.807654 Eh
Sum of electronic and thermal Free Energies -1520.880778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9176 -6.0389 -2.4140 8.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1602 -149.7376 -151.0778 -4.2305 -43.2492 0.2153

JOB |

Energies

Energy Value Units
SCF Done: -1521.09050908 Eh

Energy Value Units
HF -1521.0905091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9176 -6.0389 -2.4140 8.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1602 -149.7376 -151.0778 -4.2305 -43.2492 0.2153

JOB |

Energies

Energy Value Units
SCF Done: -1521.09050908 Eh

Energy Value Units
HF -1521.0905091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9176 -6.0389 -2.4140 8.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1602 -149.7376 -151.0778 -4.2305 -43.2492 0.2153

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1521.21221458 Eh

Energy Value Units
HF -1521.2122146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8774 -5.8776 -2.2844 8.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9473 -148.3804 -149.9217 -4.0373 -41.7022 0.1111

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