GENERAL INFO

Title: ipflufenoquin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380966
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: -1238.76852233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6817 -3.7054 -3.2351 9.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1755 -132.8366 -140.4159 -10.7452 4.9499 1.3684

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Energies

Energy Value Units
SCF Done: -1238.76852233 Eh
Zero-point correction 0.310332 Eh
Thermal correction to Energy 0.332114 Eh
Thermal correction to Enthalpy 0.333059 Eh
Thermal correction to Gibbs Free Energy 0.259860 Eh
Sum of electronic and zero-point Energies -1238.458190 Eh
Sum of electronic and thermal Energies -1238.436408 Eh
Sum of electronic and thermal Enthalpies -1238.435464 Eh
Sum of electronic and thermal Free Energies -1238.508662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6817 -3.7054 -3.2351 9.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1755 -132.8366 -140.4159 -10.7452 4.9499 1.3684

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852233 Eh

Energy Value Units
HF -1238.7685223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6817 -3.7054 -3.2351 9.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1755 -132.8366 -140.4159 -10.7452 4.9499 1.3684

JOB |

Energies

Energy Value Units
SCF Done: -1238.76852233 Eh

Energy Value Units
HF -1238.7685223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6817 -3.7054 -3.2351 9.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1755 -132.8366 -140.4159 -10.7452 4.9499 1.3684

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1238.85027505 Eh

Energy Value Units
HF -1238.850275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4644 -3.4805 -3.1040 8.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1114 -132.5957 -140.0946 -10.4174 4.7373 1.1311

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