GENERAL INFO

Title: glyphosate_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377707
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: -891.707573874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4750 4.6543 1.3157 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3099 -68.0171 -68.6522 -14.9968 -9.3545 0.9466

JOB |

Energies

Energy Value Units
SCF Done: -891.707573874 Eh
Zero-point correction 0.132022 Eh
Thermal correction to Energy 0.143281 Eh
Thermal correction to Enthalpy 0.144225 Eh
Thermal correction to Gibbs Free Energy 0.093829 Eh
Sum of electronic and zero-point Energies -891.575552 Eh
Sum of electronic and thermal Energies -891.564293 Eh
Sum of electronic and thermal Enthalpies -891.563349 Eh
Sum of electronic and thermal Free Energies -891.613744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4750 4.6543 1.3157 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3100 -68.0171 -68.6522 -14.9968 -9.3545 0.9466

JOB |

Energies

Energy Value Units
SCF Done: -891.707573874 Eh

Energy Value Units
HF -891.7075739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4750 4.6543 1.3157 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3099 -68.0171 -68.6522 -14.9968 -9.3545 0.9466

JOB |

Energies

Energy Value Units
SCF Done: -891.707573874 Eh

Energy Value Units
HF -891.7075739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4750 4.6543 1.3157 9.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3099 -68.0171 -68.6522 -14.9968 -9.3545 0.9466

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -891.775516313 Eh

Energy Value Units
HF -891.7755163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3718 4.4784 1.5007 9.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4113 -67.0783 -67.9236 -14.2812 -9.5517 0.8967

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