GENERAL INFO

Title: lactofen_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365347
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: -2074.59481435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0523 -4.5040 2.3774 7.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3664 -186.3876 -185.1945 -1.5680 -13.5922 15.2618

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481435 Eh
Zero-point correction 0.322054 Eh
Thermal correction to Energy 0.351049 Eh
Thermal correction to Enthalpy 0.351993 Eh
Thermal correction to Gibbs Free Energy 0.256691 Eh
Sum of electronic and zero-point Energies -2074.272760 Eh
Sum of electronic and thermal Energies -2074.243765 Eh
Sum of electronic and thermal Enthalpies -2074.242821 Eh
Sum of electronic and thermal Free Energies -2074.338124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0523 -4.5040 2.3774 7.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3664 -186.3876 -185.1945 -1.5680 -13.5922 15.2618

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481435 Eh

Energy Value Units
HF -2074.5948143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0523 -4.5040 2.3774 7.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3664 -186.3876 -185.1945 -1.5680 -13.5922 15.2618

JOB |

Energies

Energy Value Units
SCF Done: -2074.59481435 Eh

Energy Value Units
HF -2074.5948143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0523 -4.5040 2.3774 7.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3664 -186.3876 -185.1945 -1.5680 -13.5922 15.2618

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2074.71114634 Eh

Energy Value Units
HF -2074.7111463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0337 -4.6168 2.4168 7.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0357 -185.8213 -184.4283 -1.5092 -13.5327 14.9796

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