GENERAL INFO

Title: 000035789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -2455.09122190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3249 -0.8291 1.1960 1.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5518 -91.7722 -85.1609 0.4808 6.4965 -0.0588

JOB |

Energies

Energy Value Units
SCF Done: -2455.09125569 Eh
Zero-point correction 0.084906 Eh
Thermal correction to Energy 0.095729 Eh
Thermal correction to Enthalpy 0.096673 Eh
Thermal correction to Gibbs Free Energy 0.045668 Eh
Sum of electronic and zero-point Energies -2455.006350 Eh
Sum of electronic and thermal Energies -2454.995526 Eh
Sum of electronic and thermal Enthalpies -2454.994582 Eh
Sum of electronic and thermal Free Energies -2455.045588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2487 0.8541 -1.2590 1.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0544 -91.7134 -84.2681 -0.2437 -6.0779 -0.2603

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