GENERAL INFO

Title: captan_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400552
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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: -2332.03564972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9316 0.4030 0.3142 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2772 -135.7598 -117.4882 1.8582 -2.0688 3.5502

JOB |

Energies

Energy Value Units
SCF Done: -2332.03564972 Eh
Zero-point correction 0.160294 Eh
Thermal correction to Energy 0.175805 Eh
Thermal correction to Enthalpy 0.176749 Eh
Thermal correction to Gibbs Free Energy 0.114930 Eh
Sum of electronic and zero-point Energies -2331.875355 Eh
Sum of electronic and thermal Energies -2331.859845 Eh
Sum of electronic and thermal Enthalpies -2331.858901 Eh
Sum of electronic and thermal Free Energies -2331.920720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9316 0.4030 0.3142 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2772 -135.7598 -117.4882 1.8582 -2.0688 3.5502

JOB |

Energies

Energy Value Units
SCF Done: -2332.03564972 Eh

Energy Value Units
HF -2332.0356497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9316 0.4030 0.3142 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2772 -135.7598 -117.4882 1.8582 -2.0688 3.5502

JOB |

Energies

Energy Value Units
SCF Done: -2332.03564972 Eh

Energy Value Units
HF -2332.0356497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9316 0.4030 0.3142 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2772 -135.7598 -117.4882 1.8582 -2.0688 3.5502

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2332.09657968 Eh

Energy Value Units
HF -2332.0965797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8571 0.4015 0.3404 4.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6366 -135.0257 -116.9076 1.9207 -2.2594 3.5052

Report data Creative Commons License
This HTML file Creative Commons License