GENERAL INFO

Title: lactofen_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365341
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15ClF3NO7
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: -2074.58882704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1904 -5.8689 2.1884 8.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6272 -185.3397 -184.6167 -0.2612 -14.3846 18.3814

JOB |

Energies

Energy Value Units
SCF Done: -2074.58882704 Eh
Zero-point correction 0.322115 Eh
Thermal correction to Energy 0.350740 Eh
Thermal correction to Enthalpy 0.351684 Eh
Thermal correction to Gibbs Free Energy 0.259966 Eh
Sum of electronic and zero-point Energies -2074.266712 Eh
Sum of electronic and thermal Energies -2074.238087 Eh
Sum of electronic and thermal Enthalpies -2074.237143 Eh
Sum of electronic and thermal Free Energies -2074.328861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1904 -5.8689 2.1884 8.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6272 -185.3397 -184.6167 -0.2612 -14.3846 18.3814

JOB |

Energies

Energy Value Units
SCF Done: -2074.58882704 Eh

Energy Value Units
HF -2074.588827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1904 -5.8689 2.1884 8.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6272 -185.3397 -184.6167 -0.2612 -14.3846 18.3814

JOB |

Energies

Energy Value Units
SCF Done: -2074.58882704 Eh

Energy Value Units
HF -2074.588827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1904 -5.8689 2.1884 8.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6272 -185.3397 -184.6167 -0.2612 -14.3846 18.3814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.70466112 Eh

Energy Value Units
HF -2074.7046611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1253 -5.9802 2.2753 8.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4481 -184.5996 -183.8622 -0.4651 -14.2463 18.1302

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