GENERAL INFO

Title: Heptenophos_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388347
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

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Energies

Energy Value Units
SCF Done: -1452.90638834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 6.0611 4.6199 7.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923

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Energies

Energy Value Units
SCF Done: -1452.90638834 Eh
Zero-point correction 0.203645 Eh
Thermal correction to Energy 0.219740 Eh
Thermal correction to Enthalpy 0.220684 Eh
Thermal correction to Gibbs Free Energy 0.158186 Eh
Sum of electronic and zero-point Energies -1452.702743 Eh
Sum of electronic and thermal Energies -1452.686649 Eh
Sum of electronic and thermal Enthalpies -1452.685705 Eh
Sum of electronic and thermal Free Energies -1452.748202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 6.0611 4.6199 7.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923

JOB |

Energies

Energy Value Units
SCF Done: -1452.90638834 Eh

Energy Value Units
HF -1452.9063883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 6.0611 4.6199 7.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923

JOB |

Energies

Energy Value Units
SCF Done: -1452.90638834 Eh

Energy Value Units
HF -1452.9063883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 6.0611 4.6199 7.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1452.99766715 Eh

Energy Value Units
HF -1452.9976671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6066 5.9138 4.6258 7.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2025 -97.6921 -100.9373 3.3675 10.7466 -9.9322

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