GENERAL INFO

Title: 000006419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 5
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: -2376.56188756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 -0.0318 1.1627 1.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2778 -75.3168 -72.3320 0.0249 -0.5012 -0.0659

JOB |

Energies

Energy Value Units
SCF Done: -2376.56188711 Eh
Zero-point correction 0.027318 Eh
Thermal correction to Energy 0.035657 Eh
Thermal correction to Enthalpy 0.036601 Eh
Thermal correction to Gibbs Free Energy -0.007727 Eh
Sum of electronic and zero-point Energies -2376.534569 Eh
Sum of electronic and thermal Energies -2376.526230 Eh
Sum of electronic and thermal Enthalpies -2376.525286 Eh
Sum of electronic and thermal Free Energies -2376.569615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1107 -0.0029 -1.1591 1.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3172 -75.3180 -72.1881 0.0004 -0.2551 0.0001

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