GENERAL INFO

Title: cyflufenamid_CONF260_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402592
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: -1531.95340321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5876 0.9890 -0.5982 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7428 -168.5513 -170.8190 1.5939 0.2287 -2.8419

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340321 Eh
Zero-point correction 0.339184 Eh
Thermal correction to Energy 0.365607 Eh
Thermal correction to Enthalpy 0.366552 Eh
Thermal correction to Gibbs Free Energy 0.278013 Eh
Sum of electronic and zero-point Energies -1531.614219 Eh
Sum of electronic and thermal Energies -1531.587796 Eh
Sum of electronic and thermal Enthalpies -1531.586852 Eh
Sum of electronic and thermal Free Energies -1531.675390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5876 0.9890 -0.5982 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7428 -168.5514 -170.8190 1.5939 0.2287 -2.8419

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340321 Eh

Energy Value Units
HF -1531.9534032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5876 0.9890 -0.5982 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7428 -168.5513 -170.8190 1.5939 0.2287 -2.8419

JOB |

Energies

Energy Value Units
SCF Done: -1531.95340321 Eh

Energy Value Units
HF -1531.9534032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5876 0.9890 -0.5982 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7428 -168.5513 -170.8190 1.5939 0.2287 -2.8419

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.05404952 Eh

Energy Value Units
HF -1532.0540495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6766 0.8978 -0.6436 3.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9322 -167.9558 -169.7542 1.6134 -0.0979 -2.5898

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