GENERAL INFO

Title: Heptenophos_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388346
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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: -1452.90721729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1176 -0.5015 4.0268 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4465 -96.8625 -104.9455 12.5741 11.7166 -8.3711

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Energies

Energy Value Units
SCF Done: -1452.90721729 Eh
Zero-point correction 0.203567 Eh
Thermal correction to Energy 0.219742 Eh
Thermal correction to Enthalpy 0.220686 Eh
Thermal correction to Gibbs Free Energy 0.157482 Eh
Sum of electronic and zero-point Energies -1452.703650 Eh
Sum of electronic and thermal Energies -1452.687476 Eh
Sum of electronic and thermal Enthalpies -1452.686532 Eh
Sum of electronic and thermal Free Energies -1452.749736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1176 -0.5015 4.0268 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4465 -96.8625 -104.9455 12.5741 11.7166 -8.3711

JOB |

Energies

Energy Value Units
SCF Done: -1452.90721729 Eh

Energy Value Units
HF -1452.9072173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1176 -0.5015 4.0268 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4465 -96.8625 -104.9455 12.5741 11.7166 -8.3711

JOB |

Energies

Energy Value Units
SCF Done: -1452.90721729 Eh

Energy Value Units
HF -1452.9072173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1176 -0.5015 4.0268 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4465 -96.8625 -104.9455 12.5741 11.7166 -8.3711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.99860423 Eh

Energy Value Units
HF -1452.9986042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2492 -0.6085 4.0502 4.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9139 -96.4343 -104.4295 12.0735 11.8710 -8.0950

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