GENERAL INFO

Title: cyflufenamid_CONF236_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402599
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: -1531.96303436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 0.8086 0.7437 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135

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Energies

Energy Value Units
SCF Done: -1531.96303436 Eh
Zero-point correction 0.339196 Eh
Thermal correction to Energy 0.365699 Eh
Thermal correction to Enthalpy 0.366643 Eh
Thermal correction to Gibbs Free Energy 0.277227 Eh
Sum of electronic and zero-point Energies -1531.623838 Eh
Sum of electronic and thermal Energies -1531.597335 Eh
Sum of electronic and thermal Enthalpies -1531.596391 Eh
Sum of electronic and thermal Free Energies -1531.685808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 0.8086 0.7437 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303436 Eh

Energy Value Units
HF -1531.9630344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 0.8086 0.7437 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303436 Eh

Energy Value Units
HF -1531.9630344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5716 0.8086 0.7437 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1532.06406603 Eh

Energy Value Units
HF -1532.064066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6505 0.7034 0.7715 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1110 -169.0072 -168.7864 -0.9812 -1.3288 2.9158

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