GENERAL INFO

Title: glufosinate-ammonium_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357814
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4P
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: -895.108678554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1308 5.1451 -5.9121 9.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8790 -71.3316 -82.9794 -4.4230 6.2182 4.0104

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Energies

Energy Value Units
SCF Done: -895.108678554 Eh
Zero-point correction 0.183979 Eh
Thermal correction to Energy 0.196611 Eh
Thermal correction to Enthalpy 0.197555 Eh
Thermal correction to Gibbs Free Energy 0.144357 Eh
Sum of electronic and zero-point Energies -894.924699 Eh
Sum of electronic and thermal Energies -894.912068 Eh
Sum of electronic and thermal Enthalpies -894.911123 Eh
Sum of electronic and thermal Free Energies -894.964322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1308 5.1451 -5.9121 9.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8790 -71.3316 -82.9794 -4.4230 6.2182 4.0104

JOB |

Energies

Energy Value Units
SCF Done: -895.108678554 Eh

Energy Value Units
HF -895.1086786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1308 5.1451 -5.9121 9.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8790 -71.3316 -82.9794 -4.4230 6.2182 4.0104

JOB |

Energies

Energy Value Units
SCF Done: -895.108678554 Eh

Energy Value Units
HF -895.1086786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1308 5.1451 -5.9121 9.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8790 -71.3316 -82.9794 -4.4230 6.2182 4.0104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -895.168056785 Eh

Energy Value Units
HF -895.1680568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9642 4.9657 -5.9244 9.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7228 -70.7479 -82.1034 -3.8764 6.0807 4.0081

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