GENERAL INFO

Title: glufosinate-ammonium_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357816
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -895.105276705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5611 4.7349 -5.2231 8.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1482 -71.4823 -82.6515 -3.8146 5.3063 3.8444

JOB |

Energies

Energy Value Units
SCF Done: -895.105276705 Eh
Zero-point correction 0.184556 Eh
Thermal correction to Energy 0.197201 Eh
Thermal correction to Enthalpy 0.198145 Eh
Thermal correction to Gibbs Free Energy 0.144851 Eh
Sum of electronic and zero-point Energies -894.920721 Eh
Sum of electronic and thermal Energies -894.908076 Eh
Sum of electronic and thermal Enthalpies -894.907132 Eh
Sum of electronic and thermal Free Energies -894.960426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5611 4.7349 -5.2231 8.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1482 -71.4823 -82.6515 -3.8146 5.3063 3.8444

JOB |

Energies

Energy Value Units
SCF Done: -895.105276705 Eh

Energy Value Units
HF -895.1052767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5611 4.7349 -5.2231 8.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1482 -71.4823 -82.6515 -3.8146 5.3063 3.8444

JOB |

Energies

Energy Value Units
SCF Done: -895.105276705 Eh

Energy Value Units
HF -895.1052767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5611 4.7349 -5.2231 8.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1482 -71.4823 -82.6515 -3.8146 5.3063 3.8444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -895.165617365 Eh

Energy Value Units
HF -895.1656174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3899 4.5637 -5.2373 8.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0190 -70.9136 -81.7835 -3.2892 5.2120 3.8318

Report data Creative Commons License
This HTML file Creative Commons License