GENERAL INFO

Title: captan_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400555
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: -2332.03796414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2800 0.0004 0.7548 5.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7625 -135.5157 -118.9799 0.0015 -2.6338 0.0012

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Energies

Energy Value Units
SCF Done: -2332.03796414 Eh
Zero-point correction 0.160389 Eh
Thermal correction to Energy 0.175669 Eh
Thermal correction to Enthalpy 0.176613 Eh
Thermal correction to Gibbs Free Energy 0.115849 Eh
Sum of electronic and zero-point Energies -2331.877575 Eh
Sum of electronic and thermal Energies -2331.862295 Eh
Sum of electronic and thermal Enthalpies -2331.861351 Eh
Sum of electronic and thermal Free Energies -2331.922115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2800 0.0004 0.7548 5.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7625 -135.5157 -118.9799 0.0015 -2.6338 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2332.03796414 Eh

Energy Value Units
HF -2332.0379641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2800 0.0004 0.7548 5.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7625 -135.5157 -118.9799 0.0015 -2.6338 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2332.03796414 Eh

Energy Value Units
HF -2332.0379641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2800 0.0004 0.7548 5.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7625 -135.5157 -118.9799 0.0015 -2.6338 0.0012

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2332.09885489 Eh

Energy Value Units
HF -2332.0988549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1939 0.0004 0.7856 5.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1138 -134.8088 -118.3513 0.0015 -2.6671 0.0012

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