GENERAL INFO

Title: glyphosate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293705
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: -891.704336656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9614 0.2447 -1.1126 8.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1187 -58.3488 -68.0212 -6.5544 -0.0418 4.7945

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Energies

Energy Value Units
SCF Done: -891.704336656 Eh
Zero-point correction 0.132692 Eh
Thermal correction to Energy 0.143757 Eh
Thermal correction to Enthalpy 0.144701 Eh
Thermal correction to Gibbs Free Energy 0.095827 Eh
Sum of electronic and zero-point Energies -891.571645 Eh
Sum of electronic and thermal Energies -891.560580 Eh
Sum of electronic and thermal Enthalpies -891.559636 Eh
Sum of electronic and thermal Free Energies -891.608510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9614 0.2447 -1.1126 8.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1187 -58.3488 -68.0212 -6.5544 -0.0418 4.7945

JOB |

Energies

Energy Value Units
SCF Done: -891.704336656 Eh

Energy Value Units
HF -891.7043367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9614 0.2447 -1.1126 8.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1187 -58.3488 -68.0212 -6.5544 -0.0418 4.7945

JOB |

Energies

Energy Value Units
SCF Done: -891.704336656 Eh

Energy Value Units
HF -891.7043367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9614 0.2447 -1.1126 8.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1187 -58.3488 -68.0212 -6.5544 -0.0418 4.7945

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -891.772207103 Eh

Energy Value Units
HF -891.7722071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9139 0.2310 -1.0849 7.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2416 -57.9792 -67.1459 -6.2201 -0.4201 4.6467

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