GENERAL INFO

Title: Dicrotophos_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388565
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: -1087.07116804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 7.8372 5.7814 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578

JOB |

Energies

Energy Value Units
SCF Done: -1087.07116804 Eh
Zero-point correction 0.248837 Eh
Thermal correction to Energy 0.267933 Eh
Thermal correction to Enthalpy 0.268877 Eh
Thermal correction to Gibbs Free Energy 0.199508 Eh
Sum of electronic and zero-point Energies -1086.822331 Eh
Sum of electronic and thermal Energies -1086.803235 Eh
Sum of electronic and thermal Enthalpies -1086.802291 Eh
Sum of electronic and thermal Free Energies -1086.871661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 7.8372 5.7814 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578

JOB |

Energies

Energy Value Units
SCF Done: -1087.07116804 Eh

Energy Value Units
HF -1087.071168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 7.8372 5.7814 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578

JOB |

Energies

Energy Value Units
SCF Done: -1087.07116804 Eh

Energy Value Units
HF -1087.071168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 7.8372 5.7814 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5661 -89.8124 -95.3848 15.4509 -10.3750 -5.3578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1087.16222893 Eh

Energy Value Units
HF -1087.1622289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 7.5871 5.7381 9.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7023 -89.4182 -94.7463 15.6456 -10.2456 -5.0994

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