GENERAL INFO

Title: 000254286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15Cl3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1956.82855585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1829 -0.3856 -4.3383 4.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5483 -111.7168 -115.6285 -0.1072 -2.4971 -3.0343

JOB |

Energies

Energy Value Units
SCF Done: -1956.82854116 Eh
Zero-point correction 0.235206 Eh
Thermal correction to Energy 0.251922 Eh
Thermal correction to Enthalpy 0.252866 Eh
Thermal correction to Gibbs Free Energy 0.186597 Eh
Sum of electronic and zero-point Energies -1956.593335 Eh
Sum of electronic and thermal Energies -1956.576619 Eh
Sum of electronic and thermal Enthalpies -1956.575675 Eh
Sum of electronic and thermal Free Energies -1956.641944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1543 -0.3762 -4.3403 4.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5040 -111.6492 -113.1992 -0.0857 -2.1748 -2.6452

Report data Creative Commons License
This HTML file Creative Commons License