GENERAL INFO

Title: glyphosate_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293704
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C3H8NO5P
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: -891.700424495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4499 4.8034 -0.5319 5.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5729 -57.3466 -75.0659 0.1446 -2.5269 -0.5079

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Energies

Energy Value Units
SCF Done: -891.700424495 Eh
Zero-point correction 0.132719 Eh
Thermal correction to Energy 0.143800 Eh
Thermal correction to Enthalpy 0.144745 Eh
Thermal correction to Gibbs Free Energy 0.095666 Eh
Sum of electronic and zero-point Energies -891.567705 Eh
Sum of electronic and thermal Energies -891.556624 Eh
Sum of electronic and thermal Enthalpies -891.555680 Eh
Sum of electronic and thermal Free Energies -891.604758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4499 4.8034 -0.5319 5.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5729 -57.3466 -75.0659 0.1446 -2.5269 -0.5079

JOB |

Energies

Energy Value Units
SCF Done: -891.700424495 Eh

Energy Value Units
HF -891.7004245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4499 4.8034 -0.5319 5.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5729 -57.3466 -75.0659 0.1446 -2.5269 -0.5079

JOB |

Energies

Energy Value Units
SCF Done: -891.700424495 Eh

Energy Value Units
HF -891.7004245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4499 4.8034 -0.5319 5.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5729 -57.3466 -75.0659 0.1446 -2.5269 -0.5079

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -891.768576793 Eh

Energy Value Units
HF -891.7685768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3188 4.7573 -0.3652 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6912 -57.1887 -74.1971 0.2626 -1.9585 -0.5478

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