GENERAL INFO

Title: cyflufenamid_CONF228_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402595
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17F5N2O2
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: -1531.95340322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5874 0.9898 0.5929 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7385 -168.5558 -170.8199 -1.5780 0.2098 2.8518

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Energies

Energy Value Units
SCF Done: -1531.95340322 Eh
Zero-point correction 0.339188 Eh
Thermal correction to Energy 0.365611 Eh
Thermal correction to Enthalpy 0.366555 Eh
Thermal correction to Gibbs Free Energy 0.278024 Eh
Sum of electronic and zero-point Energies -1531.614215 Eh
Sum of electronic and thermal Energies -1531.587792 Eh
Sum of electronic and thermal Enthalpies -1531.586848 Eh
Sum of electronic and thermal Free Energies -1531.675379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5874 0.9898 0.5929 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7384 -168.5558 -170.8199 -1.5780 0.2098 2.8518

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340322 Eh

Energy Value Units
HF -1531.9534032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5874 0.9898 0.5929 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7385 -168.5558 -170.8199 -1.5780 0.2098 2.8518

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340322 Eh

Energy Value Units
HF -1531.9534032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5874 0.9898 0.5929 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7385 -168.5558 -170.8199 -1.5780 0.2098 2.8517

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1532.05405069 Eh

Energy Value Units
HF -1532.0540507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6765 0.8987 0.6383 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9286 -167.9607 -169.7545 -1.5981 -0.1164 2.5999

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