GENERAL INFO

Title: glyphosate_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293700
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: -891.710532910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5150 0.0494 -1.1016 8.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5019 -58.3830 -68.4966 -7.1493 -0.4073 4.3603

JOB |

Energies

Energy Value Units
SCF Done: -891.710532910 Eh
Zero-point correction 0.132747 Eh
Thermal correction to Energy 0.143755 Eh
Thermal correction to Enthalpy 0.144699 Eh
Thermal correction to Gibbs Free Energy 0.095973 Eh
Sum of electronic and zero-point Energies -891.577786 Eh
Sum of electronic and thermal Energies -891.566778 Eh
Sum of electronic and thermal Enthalpies -891.565834 Eh
Sum of electronic and thermal Free Energies -891.614560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5150 0.0494 -1.1016 8.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5020 -58.3830 -68.4966 -7.1494 -0.4072 4.3603

JOB |

Energies

Energy Value Units
SCF Done: -891.710532910 Eh

Energy Value Units
HF -891.7105329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5150 0.0494 -1.1016 8.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5019 -58.3830 -68.4966 -7.1493 -0.4073 4.3603

JOB |

Energies

Energy Value Units
SCF Done: -891.710532910 Eh

Energy Value Units
HF -891.7105329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5150 0.0494 -1.1016 8.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5019 -58.3830 -68.4966 -7.1493 -0.4073 4.3603

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -891.777544611 Eh

Energy Value Units
HF -891.7775446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4638 0.0394 -1.0898 8.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6044 -57.9986 -67.5965 -6.8119 -0.7725 4.2267

Report data Creative Commons License
This HTML file Creative Commons License