GENERAL INFO

Title: 000278134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2O3
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: -1572.31809152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9489 1.2318 -3.0465 5.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9411 -93.2149 -113.2359 1.7504 -4.6240 -4.5817

JOB |

Energies

Energy Value Units
SCF Done: -1572.31817177 Eh
Zero-point correction 0.230117 Eh
Thermal correction to Energy 0.248216 Eh
Thermal correction to Enthalpy 0.249161 Eh
Thermal correction to Gibbs Free Energy 0.182570 Eh
Sum of electronic and zero-point Energies -1572.088055 Eh
Sum of electronic and thermal Energies -1572.069955 Eh
Sum of electronic and thermal Enthalpies -1572.069011 Eh
Sum of electronic and thermal Free Energies -1572.135602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2245 1.6963 2.2617 5.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5652 -95.3399 -112.5372 0.3985 -4.9024 8.3748

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