GENERAL INFO

Title: ipfencarbazone_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369437
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: -2184.35137692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6108 0.5569 -3.6472 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5844 -180.5695 -175.9026 14.4150 -4.8457 2.3339

JOB |

Energies

Energy Value Units
SCF Done: -2184.35137692 Eh
Zero-point correction 0.299230 Eh
Thermal correction to Energy 0.324341 Eh
Thermal correction to Enthalpy 0.325285 Eh
Thermal correction to Gibbs Free Energy 0.241549 Eh
Sum of electronic and zero-point Energies -2184.052147 Eh
Sum of electronic and thermal Energies -2184.027036 Eh
Sum of electronic and thermal Enthalpies -2184.026092 Eh
Sum of electronic and thermal Free Energies -2184.109828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6108 0.5569 -3.6472 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5844 -180.5695 -175.9026 14.4150 -4.8457 2.3339

JOB |

Energies

Energy Value Units
SCF Done: -2184.35137692 Eh

Energy Value Units
HF -2184.3513769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6108 0.5569 -3.6472 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5844 -180.5695 -175.9026 14.4150 -4.8457 2.3339

JOB |

Energies

Energy Value Units
SCF Done: -2184.35137692 Eh

Energy Value Units
HF -2184.3513769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6108 0.5569 -3.6472 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5844 -180.5695 -175.9026 14.4150 -4.8457 2.3339

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2184.44737544 Eh

Energy Value Units
HF -2184.4473754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5907 0.6252 -3.5573 4.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5580 -179.6809 -175.1753 14.3906 -4.4445 2.2766

Report data Creative Commons License
This HTML file Creative Commons License