GENERAL INFO

Title: dmpa_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378831
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl2NO2PS
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: -2255.02839485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4555 -3.4690 -3.3488 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8966 -118.0557 -139.3440 -6.2579 -3.9647 -6.1471

JOB |

Energies

Energy Value Units
SCF Done: -2255.02839485 Eh
Zero-point correction 0.232436 Eh
Thermal correction to Energy 0.251784 Eh
Thermal correction to Enthalpy 0.252728 Eh
Thermal correction to Gibbs Free Energy 0.183059 Eh
Sum of electronic and zero-point Energies -2254.795959 Eh
Sum of electronic and thermal Energies -2254.776611 Eh
Sum of electronic and thermal Enthalpies -2254.775667 Eh
Sum of electronic and thermal Free Energies -2254.845336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4555 -3.4690 -3.3488 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8966 -118.0557 -139.3440 -6.2579 -3.9647 -6.1471

JOB |

Energies

Energy Value Units
SCF Done: -2255.02839485 Eh

Energy Value Units
HF -2255.0283948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4555 -3.4690 -3.3488 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8966 -118.0557 -139.3440 -6.2579 -3.9647 -6.1471

JOB |

Energies

Energy Value Units
SCF Done: -2255.02839485 Eh

Energy Value Units
HF -2255.0283948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4555 -3.4690 -3.3488 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8966 -118.0557 -139.3440 -6.2579 -3.9647 -6.1471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.11522059 Eh

Energy Value Units
HF -2255.1152206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5875 -3.4125 -3.4648 6.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3730 -118.0455 -138.6449 -6.1421 -4.1400 -6.0371

Report data Creative Commons License
This HTML file Creative Commons License