GENERAL INFO

Title: glufosinate-ammonium_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293247
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: -895.105782901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6165 4.1649 0.3008 10.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9677 -69.1249 -70.7584 -2.7815 1.1480 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -895.105782901 Eh
Zero-point correction 0.184468 Eh
Thermal correction to Energy 0.196973 Eh
Thermal correction to Enthalpy 0.197917 Eh
Thermal correction to Gibbs Free Energy 0.145598 Eh
Sum of electronic and zero-point Energies -894.921315 Eh
Sum of electronic and thermal Energies -894.908810 Eh
Sum of electronic and thermal Enthalpies -894.907866 Eh
Sum of electronic and thermal Free Energies -894.960185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6165 4.1649 0.3008 10.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9677 -69.1249 -70.7584 -2.7815 1.1480 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -895.105782901 Eh

Energy Value Units
HF -895.1057829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6165 4.1649 0.3008 10.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9677 -69.1249 -70.7584 -2.7815 1.1480 -1.7183

JOB |

Energies

Energy Value Units
SCF Done: -895.105782901 Eh

Energy Value Units
HF -895.1057829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6165 4.1649 0.3008 10.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9677 -69.1249 -70.7584 -2.7815 1.1480 -1.7183

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -895.165324824 Eh

Energy Value Units
HF -895.1653248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3100 4.0346 0.1505 10.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0352 -68.5319 -70.2629 -2.3313 1.2746 -1.5479

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