GENERAL INFO

Title: 000257620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3O
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: -1842.16397771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2463 0.0375 -2.5370 3.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7435 -97.3395 -102.9129 -8.9014 0.4087 0.9205

JOB |

Energies

Energy Value Units
SCF Done: -1842.16390238 Eh
Zero-point correction 0.182440 Eh
Thermal correction to Energy 0.197899 Eh
Thermal correction to Enthalpy 0.198844 Eh
Thermal correction to Gibbs Free Energy 0.139678 Eh
Sum of electronic and zero-point Energies -1841.981463 Eh
Sum of electronic and thermal Energies -1841.966003 Eh
Sum of electronic and thermal Enthalpies -1841.965059 Eh
Sum of electronic and thermal Free Energies -1842.024224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0627 0.2966 -2.6723 3.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1517 -96.1353 -102.2108 -7.3597 -2.2101 0.2207

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