GENERAL INFO

Title: Dicrotophos_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388570
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1087.07087560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 -3.6864 1.7931 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5292 -84.4181 -103.9457 -15.9931 7.5763 9.3826

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Energies

Energy Value Units
SCF Done: -1087.07087560 Eh
Zero-point correction 0.248403 Eh
Thermal correction to Energy 0.267691 Eh
Thermal correction to Enthalpy 0.268636 Eh
Thermal correction to Gibbs Free Energy 0.198164 Eh
Sum of electronic and zero-point Energies -1086.822473 Eh
Sum of electronic and thermal Energies -1086.803184 Eh
Sum of electronic and thermal Enthalpies -1086.802240 Eh
Sum of electronic and thermal Free Energies -1086.872711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 -3.6864 1.7931 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5292 -84.4181 -103.9457 -15.9931 7.5763 9.3826

JOB |

Energies

Energy Value Units
SCF Done: -1087.07087560 Eh

Energy Value Units
HF -1087.0708756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 -3.6864 1.7931 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5292 -84.4181 -103.9457 -15.9931 7.5763 9.3826

JOB |

Energies

Energy Value Units
SCF Done: -1087.07087560 Eh

Energy Value Units
HF -1087.0708756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 -3.6864 1.7931 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5292 -84.4181 -103.9457 -15.9931 7.5763 9.3826

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1087.16295984 Eh

Energy Value Units
HF -1087.1629598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0397 -3.5609 1.4968 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3455 -84.4053 -103.0692 -15.9702 8.0851 9.1881

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