GENERAL INFO

Title: captafol_trans_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280024
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: -2830.98518950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4428 1.4817 2.3728 7.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8356 -156.4469 -137.2067 -6.1324 -4.5290 0.7167

JOB |

Energies

Energy Value Units
SCF Done: -2830.98518950 Eh
Zero-point correction 0.179452 Eh
Thermal correction to Energy 0.197303 Eh
Thermal correction to Enthalpy 0.198247 Eh
Thermal correction to Gibbs Free Energy 0.130636 Eh
Sum of electronic and zero-point Energies -2830.805737 Eh
Sum of electronic and thermal Energies -2830.787887 Eh
Sum of electronic and thermal Enthalpies -2830.786942 Eh
Sum of electronic and thermal Free Energies -2830.854553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4428 1.4817 2.3728 7.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8356 -156.4469 -137.2067 -6.1324 -4.5290 0.7167

JOB |

Energies

Energy Value Units
SCF Done: -2830.98518950 Eh

Energy Value Units
HF -2830.9851895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4428 1.4817 2.3728 7.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8356 -156.4469 -137.2067 -6.1324 -4.5290 0.7167

JOB |

Energies

Energy Value Units
SCF Done: -2830.98518950 Eh

Energy Value Units
HF -2830.9851895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4428 1.4817 2.3728 7.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8356 -156.4469 -137.2067 -6.1324 -4.5290 0.7167

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2831.05166509 Eh

Energy Value Units
HF -2831.0516651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3021 1.4557 2.3445 6.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0541 -155.5817 -136.4029 -6.0757 -4.3997 0.6305

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