GENERAL INFO

Title: cyflufenamid_CONF233_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402600
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5718 0.8081 0.7456 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8542 -169.7458 -169.7296 -1.0145 -1.0708 3.2130

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Energies

Energy Value Units
SCF Done: -1531.96303430 Eh
Zero-point correction 0.339195 Eh
Thermal correction to Energy 0.365698 Eh
Thermal correction to Enthalpy 0.366642 Eh
Thermal correction to Gibbs Free Energy 0.277235 Eh
Sum of electronic and zero-point Energies -1531.623839 Eh
Sum of electronic and thermal Energies -1531.597337 Eh
Sum of electronic and thermal Enthalpies -1531.596393 Eh
Sum of electronic and thermal Free Energies -1531.685799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5718 0.8081 0.7456 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8542 -169.7458 -169.7296 -1.0145 -1.0708 3.2130

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303430 Eh

Energy Value Units
HF -1531.9630343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5718 0.8081 0.7456 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8542 -169.7458 -169.7296 -1.0145 -1.0708 3.2130

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303430 Eh

Energy Value Units
HF -1531.9630343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5718 0.8081 0.7456 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8542 -169.7458 -169.7296 -1.0145 -1.0708 3.2130

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1532.06406542 Eh

Energy Value Units
HF -1532.0640654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6507 0.7029 0.7733 3.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1108 -169.0076 -168.7867 -0.9773 -1.3368 2.9151

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