GENERAL INFO

Title: mesotrione_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377602
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: -1521.09405563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1262 10.1966 0.9274 13.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5387 -144.5511 -146.8085 0.7423 12.3993 4.9847

JOB |

Energies

Energy Value Units
SCF Done: -1521.09405563 Eh
Zero-point correction 0.260592 Eh
Thermal correction to Energy 0.281486 Eh
Thermal correction to Enthalpy 0.282430 Eh
Thermal correction to Gibbs Free Energy 0.208733 Eh
Sum of electronic and zero-point Energies -1520.833464 Eh
Sum of electronic and thermal Energies -1520.812570 Eh
Sum of electronic and thermal Enthalpies -1520.811626 Eh
Sum of electronic and thermal Free Energies -1520.885323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1262 10.1966 0.9274 13.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5387 -144.5511 -146.8085 0.7423 12.3993 4.9847

JOB |

Energies

Energy Value Units
SCF Done: -1521.09405563 Eh

Energy Value Units
HF -1521.0940556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1262 10.1966 0.9274 13.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5387 -144.5511 -146.8085 0.7423 12.3993 4.9847

JOB |

Energies

Energy Value Units
SCF Done: -1521.09405563 Eh

Energy Value Units
HF -1521.0940556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1262 10.1966 0.9274 13.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5387 -144.5511 -146.8085 0.7423 12.3993 4.9847

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1521.21460586 Eh

Energy Value Units
HF -1521.2146059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9883 9.9089 0.8265 13.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1851 -143.5392 -145.7404 0.4607 11.8457 4.5865

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