GENERAL INFO

Title: glyphosate_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293703
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -891.708260295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0511 2.3304 0.5262 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6444 -66.9102 -71.6556 1.8181 -3.1203 -1.6736

JOB |

Energies

Energy Value Units
SCF Done: -891.708260295 Eh
Zero-point correction 0.132505 Eh
Thermal correction to Energy 0.143709 Eh
Thermal correction to Enthalpy 0.144653 Eh
Thermal correction to Gibbs Free Energy 0.095114 Eh
Sum of electronic and zero-point Energies -891.575755 Eh
Sum of electronic and thermal Energies -891.564551 Eh
Sum of electronic and thermal Enthalpies -891.563607 Eh
Sum of electronic and thermal Free Energies -891.613146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0511 2.3304 0.5262 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6444 -66.9102 -71.6556 1.8181 -3.1203 -1.6736

JOB |

Energies

Energy Value Units
SCF Done: -891.708260295 Eh

Energy Value Units
HF -891.7082603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0511 2.3304 0.5262 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6444 -66.9102 -71.6556 1.8181 -3.1203 -1.6736

JOB |

Energies

Energy Value Units
SCF Done: -891.708260295 Eh

Energy Value Units
HF -891.7082603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0511 2.3304 0.5262 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6444 -66.9102 -71.6556 1.8181 -3.1203 -1.6736

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -891.775299622 Eh

Energy Value Units
HF -891.7752996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9109 2.3958 0.6352 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6909 -66.3167 -70.8779 1.9036 -2.5618 -1.6922

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