GENERAL INFO

Title: Monocrotophos_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388162
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

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Energies

Energy Value Units
SCF Done: -1047.75772789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 -2.2915 -3.9262 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544

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Energies

Energy Value Units
SCF Done: -1047.75772789 Eh
Zero-point correction 0.220626 Eh
Thermal correction to Energy 0.238412 Eh
Thermal correction to Enthalpy 0.239356 Eh
Thermal correction to Gibbs Free Energy 0.172632 Eh
Sum of electronic and zero-point Energies -1047.537102 Eh
Sum of electronic and thermal Energies -1047.519316 Eh
Sum of electronic and thermal Enthalpies -1047.518371 Eh
Sum of electronic and thermal Free Energies -1047.585096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 -2.2915 -3.9262 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544

JOB |

Energies

Energy Value Units
SCF Done: -1047.75772789 Eh

Energy Value Units
HF -1047.7577279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 -2.2915 -3.9262 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544

JOB |

Energies

Energy Value Units
SCF Done: -1047.75772789 Eh

Energy Value Units
HF -1047.7577279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 -2.2915 -3.9262 5.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1047.84713766 Eh

Energy Value Units
HF -1047.8471377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3937 -2.1931 -3.8541 5.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3500 -78.1864 -97.5740 20.7108 -12.6529 6.2594

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