GENERAL INFO

Title: Dicrotophos_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388563
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: -1087.07083993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4399 -1.0065 1.1342 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7965 -90.7073 -102.2047 -21.7254 -19.7174 -13.1500

JOB |

Energies

Energy Value Units
SCF Done: -1087.07083993 Eh
Zero-point correction 0.248447 Eh
Thermal correction to Energy 0.267735 Eh
Thermal correction to Enthalpy 0.268679 Eh
Thermal correction to Gibbs Free Energy 0.197861 Eh
Sum of electronic and zero-point Energies -1086.822393 Eh
Sum of electronic and thermal Energies -1086.803105 Eh
Sum of electronic and thermal Enthalpies -1086.802161 Eh
Sum of electronic and thermal Free Energies -1086.872979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4399 -1.0065 1.1342 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7965 -90.7073 -102.2047 -21.7254 -19.7174 -13.1500

JOB |

Energies

Energy Value Units
SCF Done: -1087.07083993 Eh

Energy Value Units
HF -1087.0708399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4399 -1.0065 1.1342 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7965 -90.7073 -102.2047 -21.7254 -19.7174 -13.1500

JOB |

Energies

Energy Value Units
SCF Done: -1087.07083993 Eh

Energy Value Units
HF -1087.0708399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4399 -1.0065 1.1342 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7965 -90.7073 -102.2047 -21.7254 -19.7174 -13.1500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.16212944 Eh

Energy Value Units
HF -1087.1621294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6110 -0.9325 1.0873 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2056 -90.6890 -101.2848 -21.6027 -19.3100 -12.9436

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