GENERAL INFO

Title: tembotrione_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377515
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16ClF3O6S
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: -2267.16377823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0887 -6.1276 1.1660 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6785 -185.0937 -180.8140 3.5629 32.6410 -12.9680

JOB |

Energies

Energy Value Units
SCF Done: -2267.16377823 Eh
Zero-point correction 0.314594 Eh
Thermal correction to Energy 0.341457 Eh
Thermal correction to Enthalpy 0.342401 Eh
Thermal correction to Gibbs Free Energy 0.254802 Eh
Sum of electronic and zero-point Energies -2266.849184 Eh
Sum of electronic and thermal Energies -2266.822321 Eh
Sum of electronic and thermal Enthalpies -2266.821377 Eh
Sum of electronic and thermal Free Energies -2266.908976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0887 -6.1276 1.1660 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6785 -185.0937 -180.8140 3.5629 32.6410 -12.9680

JOB |

Energies

Energy Value Units
SCF Done: -2267.16377823 Eh

Energy Value Units
HF -2267.1637782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0887 -6.1276 1.1660 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6785 -185.0937 -180.8140 3.5629 32.6410 -12.9680

JOB |

Energies

Energy Value Units
SCF Done: -2267.16377823 Eh

Energy Value Units
HF -2267.1637782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0887 -6.1276 1.1660 8.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6785 -185.0937 -180.8140 3.5629 32.6410 -12.9680

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.30598359 Eh

Energy Value Units
HF -2267.3059836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8558 -5.8555 1.1742 8.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5677 -183.6797 -179.4723 3.2343 31.6096 -12.4167

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