GENERAL INFO

Title: Heptenophos_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388349
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: -1452.90661855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 1.9850 1.7970 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4419 -103.9866 -96.6789 11.8637 10.4043 -10.9629

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Energies

Energy Value Units
SCF Done: -1452.90661855 Eh
Zero-point correction 0.203360 Eh
Thermal correction to Energy 0.219640 Eh
Thermal correction to Enthalpy 0.220585 Eh
Thermal correction to Gibbs Free Energy 0.156246 Eh
Sum of electronic and zero-point Energies -1452.703258 Eh
Sum of electronic and thermal Energies -1452.686978 Eh
Sum of electronic and thermal Enthalpies -1452.686034 Eh
Sum of electronic and thermal Free Energies -1452.750372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 1.9850 1.7970 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4419 -103.9866 -96.6789 11.8637 10.4043 -10.9629

JOB |

Energies

Energy Value Units
SCF Done: -1452.90661855 Eh

Energy Value Units
HF -1452.9066186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 1.9850 1.7970 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4419 -103.9866 -96.6789 11.8637 10.4043 -10.9629

JOB |

Energies

Energy Value Units
SCF Done: -1452.90661855 Eh

Energy Value Units
HF -1452.9066186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 1.9850 1.7970 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4419 -103.9866 -96.6789 11.8637 10.4043 -10.9629

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1452.99796747 Eh

Energy Value Units
HF -1452.9979675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5985 2.0281 1.7011 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7677 -103.8220 -96.0443 11.9199 10.0765 -10.6610

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