GENERAL INFO

Title: Heptenophos_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388343
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1452.90030605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1636 2.3310 1.9435 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9030 -103.9775 -96.3211 12.4150 11.0902 -11.4803

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Energies

Energy Value Units
SCF Done: -1452.90030605 Eh
Zero-point correction 0.203220 Eh
Thermal correction to Energy 0.219477 Eh
Thermal correction to Enthalpy 0.220422 Eh
Thermal correction to Gibbs Free Energy 0.156932 Eh
Sum of electronic and zero-point Energies -1452.697086 Eh
Sum of electronic and thermal Energies -1452.680829 Eh
Sum of electronic and thermal Enthalpies -1452.679885 Eh
Sum of electronic and thermal Free Energies -1452.743374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1636 2.3310 1.9435 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9030 -103.9775 -96.3211 12.4150 11.0902 -11.4803

JOB |

Energies

Energy Value Units
SCF Done: -1452.90030605 Eh

Energy Value Units
HF -1452.900306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1636 2.3310 1.9435 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9030 -103.9775 -96.3211 12.4150 11.0902 -11.4803

JOB |

Energies

Energy Value Units
SCF Done: -1452.90030605 Eh

Energy Value Units
HF -1452.900306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1636 2.3310 1.9435 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9030 -103.9775 -96.3211 12.4150 11.0902 -11.4803

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.99109293 Eh

Energy Value Units
HF -1452.9910929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 2.3770 1.8532 3.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1647 -103.8185 -95.6887 12.4850 10.7727 -11.1812

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