GENERAL INFO

Title: lactofen_CONF225_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365343
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: -2074.58836452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6264 -4.8422 2.5724 8.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9611 -187.3309 -185.1232 -0.7111 -14.8473 17.1312

JOB |

Energies

Energy Value Units
SCF Done: -2074.58836452 Eh
Zero-point correction 0.321932 Eh
Thermal correction to Energy 0.350775 Eh
Thermal correction to Enthalpy 0.351719 Eh
Thermal correction to Gibbs Free Energy 0.258058 Eh
Sum of electronic and zero-point Energies -2074.266432 Eh
Sum of electronic and thermal Energies -2074.237590 Eh
Sum of electronic and thermal Enthalpies -2074.236646 Eh
Sum of electronic and thermal Free Energies -2074.330307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6264 -4.8422 2.5724 8.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9611 -187.3309 -185.1232 -0.7111 -14.8473 17.1312

JOB |

Energies

Energy Value Units
SCF Done: -2074.58836452 Eh

Energy Value Units
HF -2074.5883645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6264 -4.8422 2.5724 8.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9611 -187.3309 -185.1232 -0.7111 -14.8473 17.1312

JOB |

Energies

Energy Value Units
SCF Done: -2074.58836452 Eh

Energy Value Units
HF -2074.5883645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6264 -4.8422 2.5724 8.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9611 -187.3309 -185.1232 -0.7111 -14.8473 17.1312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.70408456 Eh

Energy Value Units
HF -2074.7040846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6092 -4.9723 2.6334 8.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7138 -186.7543 -184.3800 -0.6909 -14.8165 16.9108

Report data Creative Commons License
This HTML file Creative Commons License