GENERAL INFO

Title: tembotrione_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377516
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: -2267.16350212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7602 8.0377 -2.0013 8.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6225 -204.2029 -171.3004 -2.8277 -10.3648 8.5543

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Energies

Energy Value Units
SCF Done: -2267.16350212 Eh
Zero-point correction 0.314098 Eh
Thermal correction to Energy 0.341061 Eh
Thermal correction to Enthalpy 0.342005 Eh
Thermal correction to Gibbs Free Energy 0.254072 Eh
Sum of electronic and zero-point Energies -2266.849405 Eh
Sum of electronic and thermal Energies -2266.822441 Eh
Sum of electronic and thermal Enthalpies -2266.821497 Eh
Sum of electronic and thermal Free Energies -2266.909430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7602 8.0377 -2.0013 8.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6225 -204.2029 -171.3004 -2.8277 -10.3648 8.5543

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350212 Eh

Energy Value Units
HF -2267.1635021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7602 8.0377 -2.0013 8.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6225 -204.2029 -171.3004 -2.8277 -10.3648 8.5543

JOB |

Energies

Energy Value Units
SCF Done: -2267.16350212 Eh

Energy Value Units
HF -2267.1635021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7602 8.0377 -2.0013 8.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6225 -204.2029 -171.3004 -2.8277 -10.3648 8.5543

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2267.30576270 Eh

Energy Value Units
HF -2267.3057627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6365 7.7517 -2.0086 8.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4372 -202.2167 -170.3010 -2.3416 -10.1119 8.2775

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