GENERAL INFO

Title: 000033982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 O 1
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: -1763.69078000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8502 0.0502 0.1862 1.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5393 -90.1011 -93.8829 -2.9084 5.5728 1.2058

JOB |

Energies

Energy Value Units
SCF Done: -1763.69078841 Eh
Zero-point correction 0.130072 Eh
Thermal correction to Energy 0.141881 Eh
Thermal correction to Enthalpy 0.142826 Eh
Thermal correction to Gibbs Free Energy 0.090579 Eh
Sum of electronic and zero-point Energies -1763.560717 Eh
Sum of electronic and thermal Energies -1763.548907 Eh
Sum of electronic and thermal Enthalpies -1763.547963 Eh
Sum of electronic and thermal Free Energies -1763.600210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8554 -0.0696 0.1118 1.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1209 -89.9810 -93.4325 -3.3041 -5.6470 -1.0065

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