GENERAL INFO

Title: bentazon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292292
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O3S
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: -1121.87980321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2625 0.8323 -2.0319 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5204 -107.4305 -108.7789 9.4827 -0.7496 -5.6965

JOB |

Energies

Energy Value Units
SCF Done: -1121.87980321 Eh
Zero-point correction 0.216361 Eh
Thermal correction to Energy 0.230888 Eh
Thermal correction to Enthalpy 0.231832 Eh
Thermal correction to Gibbs Free Energy 0.174821 Eh
Sum of electronic and zero-point Energies -1121.663442 Eh
Sum of electronic and thermal Energies -1121.648915 Eh
Sum of electronic and thermal Enthalpies -1121.647971 Eh
Sum of electronic and thermal Free Energies -1121.704983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2625 0.8323 -2.0319 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5204 -107.4305 -108.7789 9.4827 -0.7496 -5.6965

JOB |

Energies

Energy Value Units
SCF Done: -1121.87980321 Eh

Energy Value Units
HF -1121.8798032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2625 0.8323 -2.0319 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5204 -107.4305 -108.7789 9.4827 -0.7496 -5.6965

JOB |

Energies

Energy Value Units
SCF Done: -1121.87980321 Eh

Energy Value Units
HF -1121.8798032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2625 0.8323 -2.0319 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5204 -107.4305 -108.7789 9.4827 -0.7496 -5.6965

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1121.98415164 Eh

Energy Value Units
HF -1121.9841516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1366 0.9358 -2.0410 4.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5524 -106.9611 -107.7325 9.1174 -0.6621 -5.6395

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