GENERAL INFO

Title: methiozolin_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/266161
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17F2NO2S
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

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Energies

Energy Value Units
SCF Done: -1461.43001228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7936 -3.8237 -1.4696 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2177 -151.1556 -144.8181 -5.6991 1.3605 -9.3214

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Energies

Energy Value Units
SCF Done: -1461.43001228 Eh
Zero-point correction 0.308687 Eh
Thermal correction to Energy 0.329761 Eh
Thermal correction to Enthalpy 0.330705 Eh
Thermal correction to Gibbs Free Energy 0.257737 Eh
Sum of electronic and zero-point Energies -1461.121325 Eh
Sum of electronic and thermal Energies -1461.100251 Eh
Sum of electronic and thermal Enthalpies -1461.099307 Eh
Sum of electronic and thermal Free Energies -1461.172275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7936 -3.8237 -1.4696 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2177 -151.1556 -144.8181 -5.6991 1.3605 -9.3214

JOB |

Energies

Energy Value Units
SCF Done: -1461.43001228 Eh

Energy Value Units
HF -1461.4300123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7936 -3.8237 -1.4696 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2177 -151.1556 -144.8181 -5.6991 1.3605 -9.3214

JOB |

Energies

Energy Value Units
SCF Done: -1461.43001228 Eh

Energy Value Units
HF -1461.4300123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7936 -3.8237 -1.4696 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2177 -151.1556 -144.8181 -5.6991 1.3605 -9.3214

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1461.50906970 Eh

Energy Value Units
HF -1461.5090697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5919 -3.6879 -1.4249 5.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0290 -150.4751 -144.1076 -5.5131 1.4615 -8.9531

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