GENERAL INFO

Title: ipflufenoquin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380963
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: -1238.76852247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6822 -3.7032 -3.2366 9.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1777 -132.8412 -140.4135 10.7457 -4.9482 1.3694

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852247 Eh
Zero-point correction 0.310331 Eh
Thermal correction to Energy 0.332113 Eh
Thermal correction to Enthalpy 0.333058 Eh
Thermal correction to Gibbs Free Energy 0.259863 Eh
Sum of electronic and zero-point Energies -1238.458191 Eh
Sum of electronic and thermal Energies -1238.436409 Eh
Sum of electronic and thermal Enthalpies -1238.435465 Eh
Sum of electronic and thermal Free Energies -1238.508660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6822 -3.7032 -3.2366 9.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1777 -132.8412 -140.4135 10.7457 -4.9482 1.3694

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852247 Eh

Energy Value Units
HF -1238.7685225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6822 -3.7032 -3.2366 9.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1777 -132.8412 -140.4135 10.7457 -4.9482 1.3694

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852247 Eh

Energy Value Units
HF -1238.7685225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6822 -3.7032 -3.2366 9.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1777 -132.8412 -140.4135 10.7457 -4.9482 1.3694

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1238.85027501 Eh

Energy Value Units
HF -1238.850275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4648 -3.4784 -3.1054 8.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1135 -132.5999 -140.0925 10.4178 -4.7356 1.1321

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