GENERAL INFO

Title: captafol_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400579
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2830.98661241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1990 1.2954 3.7744 7.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7528 -156.1379 -133.1626 6.0144 7.8931 -0.5091

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Energies

Energy Value Units
SCF Done: -2830.98661241 Eh
Zero-point correction 0.179729 Eh
Thermal correction to Energy 0.197360 Eh
Thermal correction to Enthalpy 0.198304 Eh
Thermal correction to Gibbs Free Energy 0.132074 Eh
Sum of electronic and zero-point Energies -2830.806884 Eh
Sum of electronic and thermal Energies -2830.789253 Eh
Sum of electronic and thermal Enthalpies -2830.788308 Eh
Sum of electronic and thermal Free Energies -2830.854538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1990 1.2954 3.7744 7.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7528 -156.1379 -133.1626 6.0144 7.8931 -0.5091

JOB |

Energies

Energy Value Units
SCF Done: -2830.98661241 Eh

Energy Value Units
HF -2830.9866124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1990 1.2954 3.7744 7.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7528 -156.1379 -133.1626 6.0144 7.8931 -0.5091

JOB |

Energies

Energy Value Units
SCF Done: -2830.98661241 Eh

Energy Value Units
HF -2830.9866124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1990 1.2954 3.7744 7.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7528 -156.1379 -133.1626 6.0144 7.8931 -0.5091

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05309241 Eh

Energy Value Units
HF -2831.0530924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0765 1.2686 3.7223 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7472 -155.2655 -132.4870 6.0145 7.7955 -0.5759

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