GENERAL INFO

Title: Dicrotophos_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388564
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

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Energies

Energy Value Units
SCF Done: -1087.07064458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 6.1318 7.1384 9.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1052 -85.7887 -98.9758 18.7912 -11.3477 -4.6477

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Energies

Energy Value Units
SCF Done: -1087.07064458 Eh
Zero-point correction 0.248666 Eh
Thermal correction to Energy 0.267825 Eh
Thermal correction to Enthalpy 0.268770 Eh
Thermal correction to Gibbs Free Energy 0.198289 Eh
Sum of electronic and zero-point Energies -1086.821979 Eh
Sum of electronic and thermal Energies -1086.802819 Eh
Sum of electronic and thermal Enthalpies -1086.801875 Eh
Sum of electronic and thermal Free Energies -1086.872355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 6.1318 7.1384 9.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1052 -85.7887 -98.9758 18.7912 -11.3477 -4.6477

JOB |

Energies

Energy Value Units
SCF Done: -1087.07064458 Eh

Energy Value Units
HF -1087.0706446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 6.1318 7.1384 9.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1052 -85.7887 -98.9758 18.7912 -11.3477 -4.6477

JOB |

Energies

Energy Value Units
SCF Done: -1087.07064458 Eh

Energy Value Units
HF -1087.0706446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 6.1318 7.1384 9.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1052 -85.7887 -98.9758 18.7912 -11.3477 -4.6477

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1087.16172889 Eh

Energy Value Units
HF -1087.1617289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2589 6.0594 6.9515 9.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4032 -85.6558 -98.1117 18.6966 -11.1207 -4.4388

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