GENERAL INFO

Title: mesotrione_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377605
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1521.09405556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1274 10.1985 0.9255 13.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5499 -144.5508 -146.8112 0.7407 12.3899 4.9857

JOB |

Energies

Energy Value Units
SCF Done: -1521.09405556 Eh
Zero-point correction 0.260591 Eh
Thermal correction to Energy 0.281484 Eh
Thermal correction to Enthalpy 0.282429 Eh
Thermal correction to Gibbs Free Energy 0.208743 Eh
Sum of electronic and zero-point Energies -1520.833464 Eh
Sum of electronic and thermal Energies -1520.812571 Eh
Sum of electronic and thermal Enthalpies -1520.811627 Eh
Sum of electronic and thermal Free Energies -1520.885313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1274 10.1985 0.9255 13.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5499 -144.5508 -146.8112 0.7407 12.3899 4.9857

JOB |

Energies

Energy Value Units
SCF Done: -1521.09405556 Eh

Energy Value Units
HF -1521.0940556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1274 10.1985 0.9255 13.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5499 -144.5508 -146.8112 0.7407 12.3899 4.9857

JOB |

Energies

Energy Value Units
SCF Done: -1521.09405556 Eh

Energy Value Units
HF -1521.0940556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1274 10.1985 0.9255 13.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5499 -144.5508 -146.8112 0.7407 12.3899 4.9857

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1521.21460312 Eh

Energy Value Units
HF -1521.2146031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9894 9.9108 0.8247 13.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1959 -143.5391 -145.7429 0.4590 11.8364 4.5874

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