GENERAL INFO

Title: Monocrotophos_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388160
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1047.75740248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 3.2590 2.8053 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7932 -75.4839 -96.8021 -20.3781 21.5757 2.8261

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Energies

Energy Value Units
SCF Done: -1047.75740248 Eh
Zero-point correction 0.220821 Eh
Thermal correction to Energy 0.238524 Eh
Thermal correction to Enthalpy 0.239469 Eh
Thermal correction to Gibbs Free Energy 0.173443 Eh
Sum of electronic and zero-point Energies -1047.536581 Eh
Sum of electronic and thermal Energies -1047.518878 Eh
Sum of electronic and thermal Enthalpies -1047.517934 Eh
Sum of electronic and thermal Free Energies -1047.583959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 3.2590 2.8053 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7932 -75.4839 -96.8021 -20.3781 21.5757 2.8261

JOB |

Energies

Energy Value Units
SCF Done: -1047.75740248 Eh

Energy Value Units
HF -1047.7574025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 3.2590 2.8053 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7932 -75.4839 -96.8021 -20.3781 21.5757 2.8261

JOB |

Energies

Energy Value Units
SCF Done: -1047.75740248 Eh

Energy Value Units
HF -1047.7574025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 3.2590 2.8053 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7932 -75.4839 -96.8021 -20.3781 21.5757 2.8261

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1047.84673189 Eh

Energy Value Units
HF -1047.8467319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1750 3.2516 2.7219 4.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1347 -75.4422 -95.8235 -20.2272 21.3049 2.8465

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