GENERAL INFO

Title: cyflufenamid_CONF233_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402594
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: -1531.95340318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5879 0.9893 0.5968 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7432 -168.5489 -170.8230 -1.5900 0.2251 2.8410

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340318 Eh
Zero-point correction 0.339186 Eh
Thermal correction to Energy 0.365609 Eh
Thermal correction to Enthalpy 0.366553 Eh
Thermal correction to Gibbs Free Energy 0.278023 Eh
Sum of electronic and zero-point Energies -1531.614218 Eh
Sum of electronic and thermal Energies -1531.587795 Eh
Sum of electronic and thermal Enthalpies -1531.586850 Eh
Sum of electronic and thermal Free Energies -1531.675380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5879 0.9893 0.5968 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7432 -168.5489 -170.8230 -1.5900 0.2251 2.8410

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340318 Eh

Energy Value Units
HF -1531.9534032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5879 0.9893 0.5968 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7432 -168.5489 -170.8230 -1.5900 0.2251 2.8410

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340318 Eh

Energy Value Units
HF -1531.9534032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5879 0.9893 0.5968 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7432 -168.5489 -170.8230 -1.5900 0.2251 2.8410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.05404978 Eh

Energy Value Units
HF -1532.0540498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6769 0.8981 0.6422 3.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9326 -167.9536 -169.7579 -1.6097 -0.1014 2.5892

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