GENERAL INFO

Title: ipfencarbazone_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369445
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: -2184.36369031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4457 1.1300 -0.2621 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6684 -182.3410 -174.7795 13.0647 -5.9188 -3.6509

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Energies

Energy Value Units
SCF Done: -2184.36369031 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 0.243115 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 -2184.038210 Eh
Sum of electronic and thermal Free Energies -2184.120575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4457 1.1300 -0.2621 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6684 -182.3410 -174.7795 13.0647 -5.9188 -3.6509

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369031 Eh

Energy Value Units
HF -2184.3636903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4457 1.1300 -0.2621 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6684 -182.3410 -174.7795 13.0647 -5.9188 -3.6509

JOB |

Energies

Energy Value Units
SCF Done: -2184.36369031 Eh

Energy Value Units
HF -2184.3636903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4457 1.1300 -0.2621 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6684 -182.3410 -174.7795 13.0647 -5.9188 -3.6509

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2184.45977361 Eh

Energy Value Units
HF -2184.4597736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4468 1.1557 -0.1527 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5754 -181.4282 -174.0914 12.9368 -5.7157 -3.4915

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