GENERAL INFO

Title: Heptenophos_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388341
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: -1452.90064464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 6.7296 4.8401 8.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3010 -98.7169 -100.7507 4.5179 11.1497 -10.7840

JOB |

Energies

Energy Value Units
SCF Done: -1452.90064464 Eh
Zero-point correction 0.203379 Eh
Thermal correction to Energy 0.219560 Eh
Thermal correction to Enthalpy 0.220504 Eh
Thermal correction to Gibbs Free Energy 0.157313 Eh
Sum of electronic and zero-point Energies -1452.697266 Eh
Sum of electronic and thermal Energies -1452.681085 Eh
Sum of electronic and thermal Enthalpies -1452.680141 Eh
Sum of electronic and thermal Free Energies -1452.743332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 6.7296 4.8401 8.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3010 -98.7169 -100.7507 4.5179 11.1497 -10.7840

JOB |

Energies

Energy Value Units
SCF Done: -1452.90064464 Eh

Energy Value Units
HF -1452.9006446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 6.7296 4.8401 8.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3010 -98.7169 -100.7507 4.5179 11.1497 -10.7840

JOB |

Energies

Energy Value Units
SCF Done: -1452.90064464 Eh

Energy Value Units
HF -1452.9006446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5866 6.7296 4.8401 8.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3010 -98.7169 -100.7507 4.5179 11.1497 -10.7840

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.99130607 Eh

Energy Value Units
HF -1452.9913061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4885 6.5808 4.8636 8.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6919 -98.2843 -100.1308 4.4628 11.0905 -10.5332

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