GENERAL INFO

Title: captafol_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400569
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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: -2830.99470478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1268 1.2431 3.1530 7.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6481 -154.7576 -133.6004 5.9109 7.1436 -0.8257

JOB |

Energies

Energy Value Units
SCF Done: -2830.99470478 Eh
Zero-point correction 0.179885 Eh
Thermal correction to Energy 0.197499 Eh
Thermal correction to Enthalpy 0.198443 Eh
Thermal correction to Gibbs Free Energy 0.132274 Eh
Sum of electronic and zero-point Energies -2830.814819 Eh
Sum of electronic and thermal Energies -2830.797206 Eh
Sum of electronic and thermal Enthalpies -2830.796262 Eh
Sum of electronic and thermal Free Energies -2830.862431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1268 1.2431 3.1530 7.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6481 -154.7576 -133.6004 5.9109 7.1436 -0.8257

JOB |

Energies

Energy Value Units
SCF Done: -2830.99470478 Eh

Energy Value Units
HF -2830.9947048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1268 1.2431 3.1530 7.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6482 -154.7576 -133.6004 5.9108 7.1436 -0.8257

JOB |

Energies

Energy Value Units
SCF Done: -2830.99470478 Eh

Energy Value Units
HF -2830.9947048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1268 1.2431 3.1530 7.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6482 -154.7576 -133.6004 5.9108 7.1436 -0.8257

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.06127956 Eh

Energy Value Units
HF -2831.0612796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0033 1.2190 3.0945 6.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6646 -153.8507 -132.9535 5.9320 7.0388 -0.9063

Report data Creative Commons License
This HTML file Creative Commons License