GENERAL INFO

Title: ipfencarbazone_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369443
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: -2184.36369028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4445 1.1290 0.2630 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6801 -182.3387 -174.7789 -13.0652 -5.9227 3.6490

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369028 Eh
Zero-point correction 0.299731 Eh
Thermal correction to Energy 0.324537 Eh
Thermal correction to Enthalpy 0.325481 Eh
Thermal correction to Gibbs Free Energy 0.243117 Eh
Sum of electronic and zero-point Energies -2184.063959 Eh
Sum of electronic and thermal Energies -2184.039154 Eh
Sum of electronic and thermal Enthalpies -2184.038209 Eh
Sum of electronic and thermal Free Energies -2184.120573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4445 1.1290 0.2630 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6801 -182.3386 -174.7789 -13.0652 -5.9227 3.6490

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369028 Eh

Energy Value Units
HF -2184.3636903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4445 1.1290 0.2630 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6801 -182.3387 -174.7789 -13.0652 -5.9227 3.6490

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369028 Eh

Energy Value Units
HF -2184.3636903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4445 1.1290 0.2630 2.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6801 -182.3386 -174.7789 -13.0652 -5.9227 3.6490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2184.45977362 Eh

Energy Value Units
HF -2184.4597736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4456 1.1547 0.1536 2.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5869 -181.4258 -174.0909 -12.9373 -5.7196 3.4896

Report data Creative Commons License
This HTML file Creative Commons License