GENERAL INFO

Title: Heptenophos_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388348
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: -1452.90661862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4436 1.9848 1.7937 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4591 -103.9965 -96.6612 11.8707 10.3917 -10.9604

JOB |

Energies

Energy Value Units
SCF Done: -1452.90661862 Eh
Zero-point correction 0.203363 Eh
Thermal correction to Energy 0.219640 Eh
Thermal correction to Enthalpy 0.220584 Eh
Thermal correction to Gibbs Free Energy 0.156291 Eh
Sum of electronic and zero-point Energies -1452.703256 Eh
Sum of electronic and thermal Energies -1452.686979 Eh
Sum of electronic and thermal Enthalpies -1452.686034 Eh
Sum of electronic and thermal Free Energies -1452.750327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4436 1.9848 1.7937 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4591 -103.9965 -96.6612 11.8707 10.3917 -10.9604

JOB |

Energies

Energy Value Units
SCF Done: -1452.90661862 Eh

Energy Value Units
HF -1452.9066186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4436 1.9848 1.7937 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4591 -103.9965 -96.6612 11.8707 10.3917 -10.9604

JOB |

Energies

Energy Value Units
SCF Done: -1452.90661862 Eh

Energy Value Units
HF -1452.9066186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4436 1.9848 1.7937 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4591 -103.9965 -96.6612 11.8707 10.3917 -10.9604

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.99796595 Eh

Energy Value Units
HF -1452.997966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5994 2.0278 1.6977 2.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7837 -103.8314 -96.0274 11.9263 10.0640 -10.6581

Report data Creative Commons License
This HTML file Creative Commons License