GENERAL INFO

Title: glyphosate_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377710
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

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Energies

Energy Value Units
SCF Done: -891.700703476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8340 4.2930 1.0780 8.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3558 -68.1802 -68.7767 -14.3563 -8.3374 0.6302

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Energies

Energy Value Units
SCF Done: -891.700703476 Eh
Zero-point correction 0.132402 Eh
Thermal correction to Energy 0.143550 Eh
Thermal correction to Enthalpy 0.144494 Eh
Thermal correction to Gibbs Free Energy 0.095005 Eh
Sum of electronic and zero-point Energies -891.568301 Eh
Sum of electronic and thermal Energies -891.557153 Eh
Sum of electronic and thermal Enthalpies -891.556209 Eh
Sum of electronic and thermal Free Energies -891.605698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8340 4.2930 1.0780 8.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3558 -68.1802 -68.7766 -14.3563 -8.3374 0.6302

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Energies

Energy Value Units
SCF Done: -891.700703476 Eh

Energy Value Units
HF -891.7007035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8340 4.2930 1.0780 8.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3558 -68.1802 -68.7767 -14.3563 -8.3374 0.6302

JOB |

Energies

Energy Value Units
SCF Done: -891.700703476 Eh

Energy Value Units
HF -891.7007035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8340 4.2930 1.0780 8.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3558 -68.1802 -68.7767 -14.3563 -8.3374 0.6302

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -891.769813171 Eh

Energy Value Units
HF -891.7698132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7389 4.1347 1.2856 8.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5451 -67.2723 -68.0303 -13.6593 -8.5654 0.5740

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