GENERAL INFO

Title: dmpa_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378827
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2255.01719979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8312 4.6468 0.3046 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3309 -128.8597 -135.8916 9.9599 7.0743 0.8497

JOB |

Energies

Energy Value Units
SCF Done: -2255.01719979 Eh
Zero-point correction 0.232403 Eh
Thermal correction to Energy 0.251716 Eh
Thermal correction to Enthalpy 0.252660 Eh
Thermal correction to Gibbs Free Energy 0.182740 Eh
Sum of electronic and zero-point Energies -2254.784797 Eh
Sum of electronic and thermal Energies -2254.765484 Eh
Sum of electronic and thermal Enthalpies -2254.764539 Eh
Sum of electronic and thermal Free Energies -2254.834459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8312 4.6468 0.3046 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3309 -128.8597 -135.8916 9.9599 7.0743 0.8497

JOB |

Energies

Energy Value Units
SCF Done: -2255.01719979 Eh

Energy Value Units
HF -2255.0171998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8312 4.6468 0.3046 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3309 -128.8597 -135.8916 9.9599 7.0743 0.8497

JOB |

Energies

Energy Value Units
SCF Done: -2255.01719978 Eh

Energy Value Units
HF -2255.0171998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8312 4.6468 0.3046 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3309 -128.8597 -135.8916 9.9599 7.0743 0.8497

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.10403583 Eh

Energy Value Units
HF -2255.1040358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8757 4.4067 0.5910 4.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6763 -128.1450 -134.9106 9.7255 7.2557 0.3130

Report data Creative Commons License
This HTML file Creative Commons License