GENERAL INFO

Title: glyphosate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377712
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

JOB |

Energies

Energy Value Units
SCF Done: -891.672924972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 1.0172 0.1299 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6770 -64.8182 -70.4741 0.6884 -3.1352 -0.3208

JOB |

Energies

Energy Value Units
SCF Done: -891.672924972 Eh
Zero-point correction 0.133319 Eh
Thermal correction to Energy 0.144539 Eh
Thermal correction to Enthalpy 0.145484 Eh
Thermal correction to Gibbs Free Energy 0.096261 Eh
Sum of electronic and zero-point Energies -891.539605 Eh
Sum of electronic and thermal Energies -891.528385 Eh
Sum of electronic and thermal Enthalpies -891.527441 Eh
Sum of electronic and thermal Free Energies -891.576664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 1.0172 0.1299 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6770 -64.8182 -70.4741 0.6884 -3.1352 -0.3208

JOB |

Energies

Energy Value Units
SCF Done: -891.672924972 Eh

Energy Value Units
HF -891.672925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 1.0172 0.1299 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6770 -64.8182 -70.4741 0.6884 -3.1352 -0.3208

JOB |

Energies

Energy Value Units
SCF Done: -891.672924972 Eh

Energy Value Units
HF -891.672925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 1.0172 0.1299 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6770 -64.8182 -70.4741 0.6884 -3.1352 -0.3208

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -891.744432882 Eh

Energy Value Units
HF -891.7444329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0813 1.0668 0.2059 1.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8003 -64.3202 -69.7002 0.7463 -2.6254 -0.3484

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