GENERAL INFO

Title: 000053665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 3 O 3
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: -1797.40078530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6147 -3.5567 1.2584 4.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5645 -74.2103 -83.1531 -3.6841 1.4787 -3.2991

JOB |

Energies

Energy Value Units
SCF Done: -1797.40078927 Eh
Zero-point correction 0.075416 Eh
Thermal correction to Energy 0.086517 Eh
Thermal correction to Enthalpy 0.087461 Eh
Thermal correction to Gibbs Free Energy 0.035991 Eh
Sum of electronic and zero-point Energies -1797.325373 Eh
Sum of electronic and thermal Energies -1797.314273 Eh
Sum of electronic and thermal Enthalpies -1797.313328 Eh
Sum of electronic and thermal Free Energies -1797.364799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8052 -3.6827 -0.1355 4.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5806 -71.2706 -84.2346 -3.9863 -0.5583 0.4439

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