GENERAL INFO

Title: Monocrotophos_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388157
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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: -1047.75862829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1786 -3.3292 5.7387 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2604 -81.6235 -98.2362 -26.5280 -9.7149 -4.7681

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Energies

Energy Value Units
SCF Done: -1047.75862829 Eh
Zero-point correction 0.220357 Eh
Thermal correction to Energy 0.238323 Eh
Thermal correction to Enthalpy 0.239268 Eh
Thermal correction to Gibbs Free Energy 0.171790 Eh
Sum of electronic and zero-point Energies -1047.538271 Eh
Sum of electronic and thermal Energies -1047.520305 Eh
Sum of electronic and thermal Enthalpies -1047.519361 Eh
Sum of electronic and thermal Free Energies -1047.586839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1786 -3.3292 5.7387 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2604 -81.6235 -98.2362 -26.5280 -9.7149 -4.7681

JOB |

Energies

Energy Value Units
SCF Done: -1047.75862829 Eh

Energy Value Units
HF -1047.7586283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1786 -3.3292 5.7387 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2604 -81.6235 -98.2362 -26.5280 -9.7149 -4.7681

JOB |

Energies

Energy Value Units
SCF Done: -1047.75862829 Eh

Energy Value Units
HF -1047.7586283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1786 -3.3292 5.7387 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2604 -81.6235 -98.2362 -26.5280 -9.7149 -4.7681

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1047.84718302 Eh

Energy Value Units
HF -1047.847183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2619 -3.4496 5.7322 7.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8676 -81.0618 -97.6272 -25.9216 -9.8447 -4.4770

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