GENERAL INFO

Title: lactofen_CONF172_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365344
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: -2074.58865775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2739 -4.7564 1.5647 8.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6830 -188.5111 -181.7712 3.2852 -17.0894 16.8931

JOB |

Energies

Energy Value Units
SCF Done: -2074.58865775 Eh
Zero-point correction 0.322033 Eh
Thermal correction to Energy 0.350773 Eh
Thermal correction to Enthalpy 0.351717 Eh
Thermal correction to Gibbs Free Energy 0.259393 Eh
Sum of electronic and zero-point Energies -2074.266625 Eh
Sum of electronic and thermal Energies -2074.237885 Eh
Sum of electronic and thermal Enthalpies -2074.236941 Eh
Sum of electronic and thermal Free Energies -2074.329264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2739 -4.7564 1.5647 8.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6830 -188.5111 -181.7712 3.2852 -17.0894 16.8931

JOB |

Energies

Energy Value Units
SCF Done: -2074.58865775 Eh

Energy Value Units
HF -2074.5886578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2739 -4.7564 1.5647 8.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6830 -188.5111 -181.7712 3.2852 -17.0894 16.8931

JOB |

Energies

Energy Value Units
SCF Done: -2074.58865775 Eh

Energy Value Units
HF -2074.5886578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2739 -4.7564 1.5647 8.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6830 -188.5111 -181.7712 3.2852 -17.0894 16.8931

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.70450126 Eh

Energy Value Units
HF -2074.7045013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2585 -4.8916 1.6523 8.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4174 -187.8708 -181.1280 3.2272 -17.0257 16.8296

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