GENERAL INFO

Title: ipfencarbazone_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369446
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14Cl2F2N4O2
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: -2184.36369038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 1.1289 0.2631 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6774 -182.3396 -174.7793 -13.0644 -5.9225 3.6475

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369038 Eh
Zero-point correction 0.299732 Eh
Thermal correction to Energy 0.324537 Eh
Thermal correction to Enthalpy 0.325481 Eh
Thermal correction to Gibbs Free Energy 0.243118 Eh
Sum of electronic and zero-point Energies -2184.063959 Eh
Sum of electronic and thermal Energies -2184.039153 Eh
Sum of electronic and thermal Enthalpies -2184.038209 Eh
Sum of electronic and thermal Free Energies -2184.120572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 1.1289 0.2631 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6774 -182.3396 -174.7793 -13.0644 -5.9225 3.6475

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369038 Eh

Energy Value Units
HF -2184.3636904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 1.1289 0.2631 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6774 -182.3396 -174.7793 -13.0644 -5.9225 3.6475

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369038 Eh

Energy Value Units
HF -2184.3636904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4455 1.1289 0.2631 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6774 -182.3396 -174.7793 -13.0644 -5.9225 3.6475

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2184.45977338 Eh

Energy Value Units
HF -2184.4597734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4466 1.1545 0.1537 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5842 -181.4268 -174.0913 -12.9365 -5.7193 3.4882

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