GENERAL INFO

Title: 000086382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 3 O 4
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: -1872.55875810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4914 1.1588 1.5280 3.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8517 -89.9540 -91.7471 -6.6323 -6.2796 2.8643

JOB |

Energies

Energy Value Units
SCF Done: -1872.55871297 Eh
Zero-point correction 0.078004 Eh
Thermal correction to Energy 0.090970 Eh
Thermal correction to Enthalpy 0.091914 Eh
Thermal correction to Gibbs Free Energy 0.035773 Eh
Sum of electronic and zero-point Energies -1872.480709 Eh
Sum of electronic and thermal Energies -1872.467743 Eh
Sum of electronic and thermal Enthalpies -1872.466799 Eh
Sum of electronic and thermal Free Energies -1872.522940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7471 0.1743 -1.5200 3.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6233 -80.1531 -93.3813 8.8624 -1.8753 -3.0740

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