GENERAL INFO

Title: folpet_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279977
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H4Cl3NO2S
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: -2329.62973922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6402 0.0002 1.4793 6.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1902 -129.1689 -119.3501 -0.0006 -5.9706 0.0002

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Energies

Energy Value Units
SCF Done: -2329.62973922 Eh
Zero-point correction 0.114539 Eh
Thermal correction to Energy 0.129057 Eh
Thermal correction to Enthalpy 0.130001 Eh
Thermal correction to Gibbs Free Energy 0.070693 Eh
Sum of electronic and zero-point Energies -2329.515200 Eh
Sum of electronic and thermal Energies -2329.500682 Eh
Sum of electronic and thermal Enthalpies -2329.499738 Eh
Sum of electronic and thermal Free Energies -2329.559046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6402 0.0002 1.4793 6.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1902 -129.1690 -119.3501 -0.0006 -5.9706 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2329.62973922 Eh

Energy Value Units
HF -2329.6297392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6402 0.0002 1.4793 6.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1902 -129.1689 -119.3501 -0.0006 -5.9706 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2329.62973922 Eh

Energy Value Units
HF -2329.6297392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6402 0.0002 1.4793 6.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1902 -129.1689 -119.3501 -0.0006 -5.9706 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: -2329.69313117 Eh

Energy Value Units
HF -2329.6931312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5831 0.0002 1.5031 6.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5345 -128.5280 -118.6265 -0.0006 -5.8073 0.0002

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