GENERAL INFO

Title: glyphosate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377713
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: -891.672924947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.0172 0.1306 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6780 -64.8186 -70.4731 0.6891 -3.1362 -0.3200

JOB |

Energies

Energy Value Units
SCF Done: -891.672924947 Eh
Zero-point correction 0.133319 Eh
Thermal correction to Energy 0.144539 Eh
Thermal correction to Enthalpy 0.145483 Eh
Thermal correction to Gibbs Free Energy 0.096260 Eh
Sum of electronic and zero-point Energies -891.539606 Eh
Sum of electronic and thermal Energies -891.528386 Eh
Sum of electronic and thermal Enthalpies -891.527442 Eh
Sum of electronic and thermal Free Energies -891.576665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.0172 0.1306 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6780 -64.8186 -70.4731 0.6891 -3.1362 -0.3200

JOB |

Energies

Energy Value Units
SCF Done: -891.672924947 Eh

Energy Value Units
HF -891.6729249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.0172 0.1306 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6780 -64.8186 -70.4731 0.6891 -3.1362 -0.3200

JOB |

Energies

Energy Value Units
SCF Done: -891.672924947 Eh

Energy Value Units
HF -891.6729249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2240 1.0172 0.1306 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6780 -64.8186 -70.4731 0.6891 -3.1362 -0.3200

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -891.744432103 Eh

Energy Value Units
HF -891.7444321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0809 1.0668 0.2066 1.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8013 -64.3206 -69.6992 0.7468 -2.6263 -0.3475

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