GENERAL INFO

Title: ipfencarbazone_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369438
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2184.35277407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9934 1.7212 0.3425 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1627 -183.9722 -174.9300 15.0678 -5.9459 -4.6471

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Energies

Energy Value Units
SCF Done: -2184.35277407 Eh
Zero-point correction 0.299481 Eh
Thermal correction to Energy 0.324442 Eh
Thermal correction to Enthalpy 0.325386 Eh
Thermal correction to Gibbs Free Energy 0.242089 Eh
Sum of electronic and zero-point Energies -2184.053293 Eh
Sum of electronic and thermal Energies -2184.028332 Eh
Sum of electronic and thermal Enthalpies -2184.027388 Eh
Sum of electronic and thermal Free Energies -2184.110685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9934 1.7212 0.3425 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1627 -183.9722 -174.9300 15.0678 -5.9458 -4.6471

JOB |

Energies

Energy Value Units
SCF Done: -2184.35277407 Eh

Energy Value Units
HF -2184.3527741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9934 1.7212 0.3425 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1627 -183.9722 -174.9300 15.0678 -5.9458 -4.6471

JOB |

Energies

Energy Value Units
SCF Done: -2184.35277407 Eh

Energy Value Units
HF -2184.3527741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9934 1.7212 0.3425 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1627 -183.9722 -174.9300 15.0678 -5.9458 -4.6471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2184.44861083 Eh

Energy Value Units
HF -2184.4486108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9908 1.7552 0.4688 3.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0658 -183.0459 -174.2332 14.9340 -5.7182 -4.5451

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