GENERAL INFO

Title: Heptenophos_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388345
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: -1452.90606285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9857 1.0135 4.0946 4.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5395 -103.9281 -100.2681 -13.4671 -9.9038 -7.8228

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Energies

Energy Value Units
SCF Done: -1452.90606285 Eh
Zero-point correction 0.203319 Eh
Thermal correction to Energy 0.219599 Eh
Thermal correction to Enthalpy 0.220543 Eh
Thermal correction to Gibbs Free Energy 0.156689 Eh
Sum of electronic and zero-point Energies -1452.702743 Eh
Sum of electronic and thermal Energies -1452.686464 Eh
Sum of electronic and thermal Enthalpies -1452.685520 Eh
Sum of electronic and thermal Free Energies -1452.749374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9857 1.0135 4.0946 4.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5395 -103.9281 -100.2681 -13.4671 -9.9038 -7.8228

JOB |

Energies

Energy Value Units
SCF Done: -1452.90606285 Eh

Energy Value Units
HF -1452.9060628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9857 1.0135 4.0946 4.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5395 -103.9281 -100.2681 -13.4671 -9.9038 -7.8228

JOB |

Energies

Energy Value Units
SCF Done: -1452.90606285 Eh

Energy Value Units
HF -1452.9060628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9857 1.0135 4.0946 4.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5395 -103.9281 -100.2681 -13.4671 -9.9038 -7.8228

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1452.99743120 Eh

Energy Value Units
HF -1452.9974312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0078 1.1003 3.9677 4.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5126 -103.7221 -99.4432 -13.4562 -9.3942 -7.6625

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