GENERAL INFO

Title: lactofen_CONF138_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365350
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: -2074.59481452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1678 -4.4643 2.2878 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5434 -186.3685 -184.6635 -0.8671 -14.0657 15.7518

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Energies

Energy Value Units
SCF Done: -2074.59481452 Eh
Zero-point correction 0.322144 Eh
Thermal correction to Energy 0.351078 Eh
Thermal correction to Enthalpy 0.352022 Eh
Thermal correction to Gibbs Free Energy 0.257549 Eh
Sum of electronic and zero-point Energies -2074.272671 Eh
Sum of electronic and thermal Energies -2074.243737 Eh
Sum of electronic and thermal Enthalpies -2074.242792 Eh
Sum of electronic and thermal Free Energies -2074.337266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1678 -4.4643 2.2878 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5434 -186.3685 -184.6635 -0.8671 -14.0657 15.7518

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481452 Eh

Energy Value Units
HF -2074.5948145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1678 -4.4643 2.2878 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5434 -186.3685 -184.6635 -0.8671 -14.0657 15.7518

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481452 Eh

Energy Value Units
HF -2074.5948145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1678 -4.4643 2.2878 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5434 -186.3685 -184.6635 -0.8671 -14.0657 15.7518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.71119758 Eh

Energy Value Units
HF -2074.7111976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1494 -4.5792 2.3316 8.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1834 -185.7934 -183.9121 -0.8268 -14.0073 15.5042

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