GENERAL INFO

Title: flurtamone_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278167
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14F3NO2
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: -1199.48004510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6794 12.1870 1.2924 13.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646

JOB |

Energies

Energy Value Units
SCF Done: -1199.48004510 Eh
Zero-point correction 0.284333 Eh
Thermal correction to Energy 0.305137 Eh
Thermal correction to Enthalpy 0.306081 Eh
Thermal correction to Gibbs Free Energy 0.230537 Eh
Sum of electronic and zero-point Energies -1199.195712 Eh
Sum of electronic and thermal Energies -1199.174908 Eh
Sum of electronic and thermal Enthalpies -1199.173964 Eh
Sum of electronic and thermal Free Energies -1199.249508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6794 12.1870 1.2924 13.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646

JOB |

Energies

Energy Value Units
SCF Done: -1199.48004510 Eh

Energy Value Units
HF -1199.4800451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6794 12.1870 1.2924 13.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646

JOB |

Energies

Energy Value Units
SCF Done: -1199.48004510 Eh

Energy Value Units
HF -1199.4800451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6794 12.1870 1.2924 13.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.56055394 Eh

Energy Value Units
HF -1199.5605539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6306 12.1144 1.1977 13.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1846 -120.4952 -128.4110 9.7428 6.6692 2.7603

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