GENERAL INFO

Title: methiozolin_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375297
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

JOB |

Energies

Energy Value Units
SCF Done: -1461.43000881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7881 3.8255 -1.4785 5.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1847 -151.1636 -144.8538 -5.6857 -1.3195 9.3692

JOB |

Energies

Energy Value Units
SCF Done: -1461.43000881 Eh
Zero-point correction 0.308669 Eh
Thermal correction to Energy 0.329751 Eh
Thermal correction to Enthalpy 0.330695 Eh
Thermal correction to Gibbs Free Energy 0.257612 Eh
Sum of electronic and zero-point Energies -1461.121340 Eh
Sum of electronic and thermal Energies -1461.100258 Eh
Sum of electronic and thermal Enthalpies -1461.099314 Eh
Sum of electronic and thermal Free Energies -1461.172397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7881 3.8255 -1.4785 5.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1847 -151.1636 -144.8538 -5.6857 -1.3195 9.3692

JOB |

Energies

Energy Value Units
SCF Done: -1461.43000881 Eh

Energy Value Units
HF -1461.4300088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7881 3.8255 -1.4785 5.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1847 -151.1636 -144.8537 -5.6857 -1.3195 9.3692

JOB |

Energies

Energy Value Units
SCF Done: -1461.43000881 Eh

Energy Value Units
HF -1461.4300088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7881 3.8255 -1.4785 5.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1847 -151.1636 -144.8537 -5.6857 -1.3195 9.3692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1461.50905482 Eh

Energy Value Units
HF -1461.5090548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5863 3.6897 -1.4334 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9975 -150.4848 -144.1418 -5.5005 -1.4235 9.0005

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