GENERAL INFO

Title: ipfencarbazone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369440
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: -2184.35375907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6458 1.5706 -0.1978 3.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3879 -182.4328 -175.2187 15.1327 6.0212 4.9588

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Energies

Energy Value Units
SCF Done: -2184.35375907 Eh
Zero-point correction 0.299695 Eh
Thermal correction to Energy 0.324462 Eh
Thermal correction to Enthalpy 0.325406 Eh
Thermal correction to Gibbs Free Energy 0.243509 Eh
Sum of electronic and zero-point Energies -2184.054064 Eh
Sum of electronic and thermal Energies -2184.029297 Eh
Sum of electronic and thermal Enthalpies -2184.028353 Eh
Sum of electronic and thermal Free Energies -2184.110250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6458 1.5706 -0.1978 3.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3879 -182.4328 -175.2187 15.1327 6.0212 4.9588

JOB |

Energies

Energy Value Units
SCF Done: -2184.35375907 Eh

Energy Value Units
HF -2184.3537591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6458 1.5706 -0.1978 3.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3879 -182.4328 -175.2187 15.1327 6.0212 4.9588

JOB |

Energies

Energy Value Units
SCF Done: -2184.35375907 Eh

Energy Value Units
HF -2184.3537591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6458 1.5706 -0.1978 3.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3879 -182.4328 -175.2187 15.1327 6.0212 4.9588

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2184.44965527 Eh

Energy Value Units
HF -2184.4496553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6482 1.5951 -0.3138 3.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3084 -181.5060 -174.5146 14.9974 5.8377 4.7806

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