GENERAL INFO

Title: ipflufenoquin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380962
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16F3NO2
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: -1238.76852223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7069 -3.2346 9.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1766 -132.8401 -140.4148 10.7471 -4.9553 1.3648

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Energies

Energy Value Units
SCF Done: -1238.76852223 Eh
Zero-point correction 0.310326 Eh
Thermal correction to Energy 0.332111 Eh
Thermal correction to Enthalpy 0.333055 Eh
Thermal correction to Gibbs Free Energy 0.259846 Eh
Sum of electronic and zero-point Energies -1238.458196 Eh
Sum of electronic and thermal Energies -1238.436411 Eh
Sum of electronic and thermal Enthalpies -1238.435467 Eh
Sum of electronic and thermal Free Energies -1238.508676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7069 -3.2346 9.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1766 -132.8401 -140.4148 10.7471 -4.9553 1.3648

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852223 Eh

Energy Value Units
HF -1238.7685222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7069 -3.2346 9.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1766 -132.8401 -140.4148 10.7471 -4.9553 1.3648

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852223 Eh

Energy Value Units
HF -1238.7685222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7069 -3.2346 9.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1766 -132.8401 -140.4148 10.7471 -4.9553 1.3648

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1238.85027500 Eh

Energy Value Units
HF -1238.850275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4650 -3.4820 -3.1035 8.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1125 -132.5991 -140.0935 10.4191 -4.7425 1.1275

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