GENERAL INFO

Title: Dicrotophos_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388566
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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: -1087.07006440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9140 -2.7747 -2.0578 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2374 -89.5315 -105.4274 17.9830 -23.7130 11.8259

JOB |

Energies

Energy Value Units
SCF Done: -1087.07006440 Eh
Zero-point correction 0.248336 Eh
Thermal correction to Energy 0.267698 Eh
Thermal correction to Enthalpy 0.268642 Eh
Thermal correction to Gibbs Free Energy 0.197869 Eh
Sum of electronic and zero-point Energies -1086.821728 Eh
Sum of electronic and thermal Energies -1086.802366 Eh
Sum of electronic and thermal Enthalpies -1086.801422 Eh
Sum of electronic and thermal Free Energies -1086.872196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9140 -2.7747 -2.0578 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2374 -89.5315 -105.4274 17.9830 -23.7130 11.8259

JOB |

Energies

Energy Value Units
SCF Done: -1087.07006440 Eh

Energy Value Units
HF -1087.0700644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9140 -2.7747 -2.0578 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2374 -89.5315 -105.4274 17.9830 -23.7130 11.8259

JOB |

Energies

Energy Value Units
SCF Done: -1087.07006440 Eh

Energy Value Units
HF -1087.0700644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9140 -2.7747 -2.0578 4.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2374 -89.5315 -105.4274 17.9830 -23.7130 11.8259

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.16134896 Eh

Energy Value Units
HF -1087.161349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9662 -2.6298 -2.0328 4.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1789 -89.3589 -104.5676 18.0656 -23.1442 11.7289

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