GENERAL INFO

Title: ipfencarbazone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369441
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: -2184.35179792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5184 1.5839 -0.2862 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4384 -180.6729 -174.2314 16.2750 -7.9951 -3.7459

JOB |

Energies

Energy Value Units
SCF Done: -2184.35179792 Eh
Zero-point correction 0.299187 Eh
Thermal correction to Energy 0.324209 Eh
Thermal correction to Enthalpy 0.325153 Eh
Thermal correction to Gibbs Free Energy 0.242226 Eh
Sum of electronic and zero-point Energies -2184.052611 Eh
Sum of electronic and thermal Energies -2184.027589 Eh
Sum of electronic and thermal Enthalpies -2184.026645 Eh
Sum of electronic and thermal Free Energies -2184.109572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5184 1.5839 -0.2862 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4384 -180.6729 -174.2314 16.2750 -7.9951 -3.7459

JOB |

Energies

Energy Value Units
SCF Done: -2184.35179792 Eh

Energy Value Units
HF -2184.3517979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5184 1.5839 -0.2862 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4384 -180.6728 -174.2314 16.2750 -7.9951 -3.7460

JOB |

Energies

Energy Value Units
SCF Done: -2184.35179792 Eh

Energy Value Units
HF -2184.3517979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5184 1.5839 -0.2862 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4384 -180.6728 -174.2314 16.2750 -7.9951 -3.7460

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2184.44770567 Eh

Energy Value Units
HF -2184.4477057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5162 1.6272 -0.1675 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3572 -179.7696 -173.5660 16.1703 -7.7915 -3.6252

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