GENERAL INFO

Title: bentazon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/376001
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: -1121.88020768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8815 -1.5010 -2.1219 4.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4527 -105.2864 -108.5527 12.2839 0.7317 6.2043

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Energies

Energy Value Units
SCF Done: -1121.88020768 Eh
Zero-point correction 0.216549 Eh
Thermal correction to Energy 0.230983 Eh
Thermal correction to Enthalpy 0.231928 Eh
Thermal correction to Gibbs Free Energy 0.175320 Eh
Sum of electronic and zero-point Energies -1121.663659 Eh
Sum of electronic and thermal Energies -1121.649224 Eh
Sum of electronic and thermal Enthalpies -1121.648280 Eh
Sum of electronic and thermal Free Energies -1121.704888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8815 -1.5010 -2.1219 4.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4527 -105.2864 -108.5527 12.2839 0.7317 6.2043

JOB |

Energies

Energy Value Units
SCF Done: -1121.88020768 Eh

Energy Value Units
HF -1121.8802077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8815 -1.5010 -2.1219 4.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4527 -105.2864 -108.5527 12.2839 0.7317 6.2043

JOB |

Energies

Energy Value Units
SCF Done: -1121.88020768 Eh

Energy Value Units
HF -1121.8802077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8815 -1.5010 -2.1219 4.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4527 -105.2864 -108.5527 12.2839 0.7317 6.2043

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1121.98451076 Eh

Energy Value Units
HF -1121.9845108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7575 -1.5721 -2.1210 4.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4800 -104.9247 -107.5188 11.9124 0.6451 6.0902

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