GENERAL INFO

Title: topramezone_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377491
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
-6.3099 2.4568 0.6490 6.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4414 -150.9095 -171.4280 -3.1631 11.4501 -9.9555

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Energies

Energy Value Units
SCF Done: -1558.79592237 Eh
Zero-point correction 0.319210 Eh
Thermal correction to Energy 0.343163 Eh
Thermal correction to Enthalpy 0.344107 Eh
Thermal correction to Gibbs Free Energy 0.264287 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 -1558.531635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3099 2.4568 0.6490 6.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4414 -150.9095 -171.4280 -3.1631 11.4501 -9.9555

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
-6.3099 2.4568 0.6490 6.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4414 -150.9095 -171.4280 -3.1631 11.4501 -9.9555

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
-6.3099 2.4568 0.6490 6.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4414 -150.9095 -171.4280 -3.1631 11.4501 -9.9555

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1558.92056644 Eh

Energy Value Units
HF -1558.9205664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1780 2.4624 0.5707 6.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8027 -150.0033 -170.1084 -2.9995 10.9576 -9.3918

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