GENERAL INFO

Title: flurtamone_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278168
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: -1199.48012072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7660 12.2128 1.2289 13.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1064 -120.7590 -128.6635 10.5576 6.2385 3.1208

JOB |

Energies

Energy Value Units
SCF Done: -1199.48012072 Eh
Zero-point correction 0.284270 Eh
Thermal correction to Energy 0.305068 Eh
Thermal correction to Enthalpy 0.306012 Eh
Thermal correction to Gibbs Free Energy 0.231078 Eh
Sum of electronic and zero-point Energies -1199.195851 Eh
Sum of electronic and thermal Energies -1199.175053 Eh
Sum of electronic and thermal Enthalpies -1199.174109 Eh
Sum of electronic and thermal Free Energies -1199.249043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7660 12.2128 1.2289 13.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1064 -120.7590 -128.6635 10.5576 6.2385 3.1208

JOB |

Energies

Energy Value Units
SCF Done: -1199.48012072 Eh

Energy Value Units
HF -1199.4801207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7660 12.2128 1.2289 13.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1064 -120.7590 -128.6635 10.5576 6.2385 3.1208

JOB |

Energies

Energy Value Units
SCF Done: -1199.48012072 Eh

Energy Value Units
HF -1199.4801207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7660 12.2128 1.2289 13.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1064 -120.7590 -128.6635 10.5576 6.2385 3.1208

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.56058236 Eh

Energy Value Units
HF -1199.5605824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7141 12.1447 1.1431 13.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4682 -120.3899 -128.3686 9.9453 6.1105 2.8037

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