GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32593
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C14H15O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -1166.76546020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8641 -2.3738 1.6775 7.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0902 -122.3815 -117.9083 9.1499 -19.6001 -1.2264

JOB |

Energies

Energy Value Units
SCF Done: -1166.76546020 Eh
Zero-point correction 0.257922 Eh
Thermal correction to Energy 0.276681 Eh
Thermal correction to Enthalpy 0.277626 Eh
Thermal correction to Gibbs Free Energy 0.201619 Eh
Sum of electronic and zero-point Energies -1166.507538 Eh
Sum of electronic and thermal Energies -1166.488779 Eh
Sum of electronic and thermal Enthalpies -1166.487835 Eh
Sum of electronic and thermal Free Energies -1166.563841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8641 -2.3738 1.6775 7.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0902 -122.3815 -117.9083 9.1499 -19.6001 -1.2264

Report data Creative Commons License
This HTML file Creative Commons License