GENERAL INFO

Title: ipflufenoquin_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380965
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: -1238.76852236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7054 -3.2358 9.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1807 -132.8390 -140.4148 10.7447 -4.9496 1.3680

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Energies

Energy Value Units
SCF Done: -1238.76852236 Eh
Zero-point correction 0.310332 Eh
Thermal correction to Energy 0.332115 Eh
Thermal correction to Enthalpy 0.333059 Eh
Thermal correction to Gibbs Free Energy 0.259857 Eh
Sum of electronic and zero-point Energies -1238.458191 Eh
Sum of electronic and thermal Energies -1238.436408 Eh
Sum of electronic and thermal Enthalpies -1238.435463 Eh
Sum of electronic and thermal Free Energies -1238.508665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7054 -3.2358 9.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1807 -132.8390 -140.4148 10.7447 -4.9496 1.3680

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852236 Eh

Energy Value Units
HF -1238.7685224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7054 -3.2358 9.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1807 -132.8390 -140.4148 10.7447 -4.9496 1.3680

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852236 Eh

Energy Value Units
HF -1238.7685224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6823 -3.7054 -3.2358 9.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1807 -132.8390 -140.4148 10.7447 -4.9496 1.3680

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1238.85027534 Eh

Energy Value Units
HF -1238.8502753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4650 -3.4805 -3.1046 8.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1164 -132.5979 -140.0936 10.4169 -4.7371 1.1307

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