GENERAL INFO

Title: flufenacet_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369467
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F4N3O2S
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: -1653.98920712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2028 0.9007 2.5725 7.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8130 -151.9242 -140.2010 -12.7126 -2.3678 7.0084

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Energies

Energy Value Units
SCF Done: -1653.98920712 Eh
Zero-point correction 0.262936 Eh
Thermal correction to Energy 0.285211 Eh
Thermal correction to Enthalpy 0.286155 Eh
Thermal correction to Gibbs Free Energy 0.207151 Eh
Sum of electronic and zero-point Energies -1653.726271 Eh
Sum of electronic and thermal Energies -1653.703996 Eh
Sum of electronic and thermal Enthalpies -1653.703052 Eh
Sum of electronic and thermal Free Energies -1653.782056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2028 0.9007 2.5725 7.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8130 -151.9242 -140.2010 -12.7126 -2.3678 7.0084

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920712 Eh

Energy Value Units
HF -1653.9892071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2028 0.9007 2.5725 7.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8130 -151.9242 -140.2010 -12.7126 -2.3678 7.0084

JOB |

Energies

Energy Value Units
SCF Done: -1653.98920712 Eh

Energy Value Units
HF -1653.9892071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2028 0.9007 2.5725 7.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8130 -151.9242 -140.2010 -12.7126 -2.3678 7.0084

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1654.08135490 Eh

Energy Value Units
HF -1654.0813549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1373 0.9561 2.5650 7.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1010 -150.9454 -139.3829 -12.1484 -2.5182 6.8846

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