GENERAL INFO

Title: topramezone_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377492
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17N3O5S
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: -1558.79592237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3091 2.4558 0.6488 6.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4335 -150.9083 -171.4313 -3.1610 11.4485 -9.9560

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Energies

Energy Value Units
SCF Done: -1558.79592237 Eh
Zero-point correction 0.319210 Eh
Thermal correction to Energy 0.343164 Eh
Thermal correction to Enthalpy 0.344108 Eh
Thermal correction to Gibbs Free Energy 0.264281 Eh
Sum of electronic and zero-point Energies -1558.476712 Eh
Sum of electronic and thermal Energies -1558.452759 Eh
Sum of electronic and thermal Enthalpies -1558.451815 Eh
Sum of electronic and thermal Free Energies -1558.531642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3091 2.4558 0.6488 6.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4335 -150.9083 -171.4313 -3.1610 11.4485 -9.9560

JOB |

Energies

Energy Value Units
SCF Done: -1558.79592237 Eh

Energy Value Units
HF -1558.7959224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3091 2.4558 0.6488 6.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4335 -150.9083 -171.4313 -3.1610 11.4485 -9.9560

JOB |

Energies

Energy Value Units
SCF Done: -1558.79592237 Eh

Energy Value Units
HF -1558.7959224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3091 2.4558 0.6488 6.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4335 -150.9083 -171.4313 -3.1610 11.4485 -9.9560

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1558.92056639 Eh

Energy Value Units
HF -1558.9205664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1774 2.4615 0.5704 6.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7951 -150.0021 -170.1117 -2.9978 10.9559 -9.3924

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