GENERAL INFO

Title: methiozolin_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375299
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: -1461.42972212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8201 0.7360 -0.6362 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5877 -128.4230 -151.6339 -11.1762 0.3003 -2.7990

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Energies

Energy Value Units
SCF Done: -1461.42972212 Eh
Zero-point correction 0.308531 Eh
Thermal correction to Energy 0.329588 Eh
Thermal correction to Enthalpy 0.330533 Eh
Thermal correction to Gibbs Free Energy 0.257606 Eh
Sum of electronic and zero-point Energies -1461.121191 Eh
Sum of electronic and thermal Energies -1461.100134 Eh
Sum of electronic and thermal Enthalpies -1461.099190 Eh
Sum of electronic and thermal Free Energies -1461.172116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8201 0.7360 -0.6361 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5877 -128.4230 -151.6339 -11.1762 0.3003 -2.7990

JOB |

Energies

Energy Value Units
SCF Done: -1461.42972212 Eh

Energy Value Units
HF -1461.4297221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8201 0.7360 -0.6362 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5876 -128.4230 -151.6339 -11.1762 0.3003 -2.7990

JOB |

Energies

Energy Value Units
SCF Done: -1461.42972212 Eh

Energy Value Units
HF -1461.4297221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8201 0.7360 -0.6362 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5876 -128.4230 -151.6339 -11.1762 0.3003 -2.7990

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1461.50860062 Eh

Energy Value Units
HF -1461.5086006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6735 0.7468 -0.6362 2.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4398 -128.6390 -150.6729 -10.8407 0.3834 -2.7492

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