GENERAL INFO

Title: 000078392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1723.24244554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0637 0.0026 0.4449 5.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6367 -81.3700 -87.9340 -0.0016 0.3010 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1723.24243689 Eh
Zero-point correction 0.078662 Eh
Thermal correction to Energy 0.089073 Eh
Thermal correction to Enthalpy 0.090017 Eh
Thermal correction to Gibbs Free Energy 0.039851 Eh
Sum of electronic and zero-point Energies -1723.163774 Eh
Sum of electronic and thermal Energies -1723.153364 Eh
Sum of electronic and thermal Enthalpies -1723.152420 Eh
Sum of electronic and thermal Free Energies -1723.202586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 4.9824 -1.0069 5.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3705 -76.4506 -88.0348 0.0085 -0.0031 -0.6127

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