GENERAL INFO

Title: lactofen_CONF139_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365349
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1683 -4.4645 2.2877 7.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5462 -186.3685 -184.6636 -0.8647 -14.0659 15.7494

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Energies

Energy Value Units
SCF Done: -2074.59481457 Eh
Zero-point correction 0.322145 Eh
Thermal correction to Energy 0.351078 Eh
Thermal correction to Enthalpy 0.352022 Eh
Thermal correction to Gibbs Free Energy 0.257559 Eh
Sum of electronic and zero-point Energies -2074.272670 Eh
Sum of electronic and thermal Energies -2074.243736 Eh
Sum of electronic and thermal Enthalpies -2074.242792 Eh
Sum of electronic and thermal Free Energies -2074.337255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1683 -4.4645 2.2877 7.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5462 -186.3685 -184.6636 -0.8647 -14.0659 15.7494

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481457 Eh

Energy Value Units
HF -2074.5948146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1683 -4.4645 2.2877 7.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5462 -186.3685 -184.6636 -0.8647 -14.0659 15.7494

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481457 Eh

Energy Value Units
HF -2074.5948146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1683 -4.4645 2.2877 7.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5462 -186.3685 -184.6636 -0.8647 -14.0659 15.7494

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2074.71119766 Eh

Energy Value Units
HF -2074.7111977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1500 -4.5793 2.3315 8.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1862 -185.7934 -183.9123 -0.8245 -14.0075 15.5017

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