GENERAL INFO

Title: lactofen_CONF135_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365345
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: -2074.58865776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2779 -4.7574 1.5598 8.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7031 -188.5131 -181.7571 3.3074 -17.0942 16.8803

JOB |

Energies

Energy Value Units
SCF Done: -2074.58865776 Eh
Zero-point correction 0.322025 Eh
Thermal correction to Energy 0.350770 Eh
Thermal correction to Enthalpy 0.351714 Eh
Thermal correction to Gibbs Free Energy 0.259352 Eh
Sum of electronic and zero-point Energies -2074.266633 Eh
Sum of electronic and thermal Energies -2074.237888 Eh
Sum of electronic and thermal Enthalpies -2074.236944 Eh
Sum of electronic and thermal Free Energies -2074.329305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2779 -4.7574 1.5598 8.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7031 -188.5131 -181.7571 3.3074 -17.0942 16.8803

JOB |

Energies

Energy Value Units
SCF Done: -2074.58865776 Eh

Energy Value Units
HF -2074.5886578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2779 -4.7574 1.5598 8.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7031 -188.5131 -181.7571 3.3074 -17.0942 16.8803

JOB |

Energies

Energy Value Units
SCF Done: -2074.58865776 Eh

Energy Value Units
HF -2074.5886578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2779 -4.7574 1.5598 8.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7031 -188.5131 -181.7571 3.3074 -17.0942 16.8803

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.70450151 Eh

Energy Value Units
HF -2074.7045015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2627 -4.8926 1.6475 8.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4377 -187.8722 -181.1145 3.2489 -17.0307 16.8174

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