GENERAL INFO

Title: lactofen_CONF172_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365348
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: -2074.59475562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9255 -4.5837 2.5384 7.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6577 -185.4896 -185.8266 -2.3878 -13.2557 15.8111

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Energies

Energy Value Units
SCF Done: -2074.59475562 Eh
Zero-point correction 0.322159 Eh
Thermal correction to Energy 0.351111 Eh
Thermal correction to Enthalpy 0.352055 Eh
Thermal correction to Gibbs Free Energy 0.257666 Eh
Sum of electronic and zero-point Energies -2074.272597 Eh
Sum of electronic and thermal Energies -2074.243645 Eh
Sum of electronic and thermal Enthalpies -2074.242701 Eh
Sum of electronic and thermal Free Energies -2074.337089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9256 -4.5837 2.5384 7.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6577 -185.4896 -185.8266 -2.3878 -13.2557 15.8111

JOB |

Energies

Energy Value Units
SCF Done: -2074.59475562 Eh

Energy Value Units
HF -2074.5947556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9255 -4.5837 2.5384 7.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6577 -185.4896 -185.8266 -2.3878 -13.2557 15.8111

JOB |

Energies

Energy Value Units
SCF Done: -2074.59475562 Eh

Energy Value Units
HF -2074.5947556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9255 -4.5837 2.5384 7.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6577 -185.4896 -185.8266 -2.3878 -13.2557 15.8111

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2074.71101170 Eh

Energy Value Units
HF -2074.7110117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9091 -4.6929 2.5802 7.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3874 -184.9525 -185.0409 -2.3066 -13.1737 15.5174

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