GENERAL INFO

Title: ipfencarbazone_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369442
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

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Energies

Energy Value Units
SCF Done: -2184.36165800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8800 4.5136 -0.1458 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3423 -186.6131 -175.6477 -6.2728 -4.8877 3.5976

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Energies

Energy Value Units
SCF Done: -2184.36165800 Eh
Zero-point correction 0.299481 Eh
Thermal correction to Energy 0.324416 Eh
Thermal correction to Enthalpy 0.325360 Eh
Thermal correction to Gibbs Free Energy 0.241323 Eh
Sum of electronic and zero-point Energies -2184.062177 Eh
Sum of electronic and thermal Energies -2184.037242 Eh
Sum of electronic and thermal Enthalpies -2184.036298 Eh
Sum of electronic and thermal Free Energies -2184.120335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8800 4.5136 -0.1458 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3423 -186.6131 -175.6477 -6.2728 -4.8877 3.5976

JOB |

Energies

Energy Value Units
SCF Done: -2184.36165800 Eh

Energy Value Units
HF -2184.361658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8800 4.5136 -0.1458 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3423 -186.6131 -175.6477 -6.2728 -4.8877 3.5976

JOB |

Energies

Energy Value Units
SCF Done: -2184.36165800 Eh

Energy Value Units
HF -2184.361658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8800 4.5136 -0.1458 5.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3423 -186.6131 -175.6477 -6.2728 -4.8877 3.5976

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2184.45782313 Eh

Energy Value Units
HF -2184.4578231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8470 4.4759 -0.2540 5.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0742 -185.6366 -174.9246 -6.2695 -4.6883 3.4167

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