GENERAL INFO

Title: captafol_trans_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400567
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: -2830.99216099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8083 0.0002 1.6545 5.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8401 -155.6454 -135.8508 0.0010 -8.2145 0.0002

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Energies

Energy Value Units
SCF Done: -2830.99216099 Eh
Zero-point correction 0.179480 Eh
Thermal correction to Energy 0.196363 Eh
Thermal correction to Enthalpy 0.197307 Eh
Thermal correction to Gibbs Free Energy 0.133011 Eh
Sum of electronic and zero-point Energies -2830.812681 Eh
Sum of electronic and thermal Energies -2830.795798 Eh
Sum of electronic and thermal Enthalpies -2830.794854 Eh
Sum of electronic and thermal Free Energies -2830.859150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8083 0.0002 1.6545 5.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8401 -155.6454 -135.8508 0.0010 -8.2145 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2830.99216099 Eh

Energy Value Units
HF -2830.992161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8083 0.0002 1.6545 5.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8401 -155.6454 -135.8508 0.0010 -8.2145 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2830.99216099 Eh

Energy Value Units
HF -2830.992161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8083 0.0002 1.6545 5.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8401 -155.6454 -135.8508 0.0010 -8.2145 0.0002

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2831.05842764 Eh

Energy Value Units
HF -2831.0584276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7624 0.0002 1.6082 5.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2234 -154.7448 -135.2592 0.0010 -7.9081 0.0002

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