GENERAL INFO

Title: 000000992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 5 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: -2603.92236799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5392 -1.2832 0.0001 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2986 -100.1840 -102.9771 -5.5738 0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2603.92236299 Eh
Zero-point correction 0.054497 Eh
Thermal correction to Energy 0.066404 Eh
Thermal correction to Enthalpy 0.067348 Eh
Thermal correction to Gibbs Free Energy 0.014934 Eh
Sum of electronic and zero-point Energies -2603.867866 Eh
Sum of electronic and thermal Energies -2603.855959 Eh
Sum of electronic and thermal Enthalpies -2603.855015 Eh
Sum of electronic and thermal Free Energies -2603.907429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5501 -1.2700 0.0001 2.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2292 -99.7887 -102.9771 -5.8881 0.0005 -0.0004

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