GENERAL INFO

Title: glufosinate-ammonium_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357817
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

JOB |

Energies

Energy Value Units
SCF Done: -895.070658493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 0.8546 -1.7200 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3555 -74.3234 -79.5023 -15.7961 5.1650 2.3666

JOB |

Energies

Energy Value Units
SCF Done: -895.070658493 Eh
Zero-point correction 0.185898 Eh
Thermal correction to Energy 0.198586 Eh
Thermal correction to Enthalpy 0.199530 Eh
Thermal correction to Gibbs Free Energy 0.145939 Eh
Sum of electronic and zero-point Energies -894.884760 Eh
Sum of electronic and thermal Energies -894.872073 Eh
Sum of electronic and thermal Enthalpies -894.871129 Eh
Sum of electronic and thermal Free Energies -894.924720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 0.8546 -1.7200 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3555 -74.3234 -79.5023 -15.7961 5.1650 2.3666

JOB |

Energies

Energy Value Units
SCF Done: -895.070658493 Eh

Energy Value Units
HF -895.0706585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 0.8546 -1.7200 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3555 -74.3234 -79.5023 -15.7961 5.1650 2.3666

JOB |

Energies

Energy Value Units
SCF Done: -895.070658493 Eh

Energy Value Units
HF -895.0706585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 0.8546 -1.7200 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3555 -74.3234 -79.5023 -15.7961 5.1650 2.3666

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -895.133693924 Eh

Energy Value Units
HF -895.1336939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 0.6681 -1.7275 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2435 -73.7986 -78.7034 -15.4482 5.2976 2.3329

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